5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide

C75H63F12N21O3 — CID 162614447

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide (PubChem CID 162614447) has the molecular formula C75H63F12N21O3 and a molecular weight of 1534.45 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide
• PubChem CID: 162614447
• Molecular Formula: C75H63F12N21O3
• Molecular Weight: 1534.45 g/mol
• Exact Mass: 1533.52
• IUPAC Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2cccc(C3=NN(C4CC4c4cn(-c5cc(C(=O)Nc6cccc(-c7nnc8n7[C@@H](C(F)(F)F)CC8)n6)c(F)cc5C)cn4)C4CCC(C(F)(F)F)N34)n2)cc1-n1cnc(C2CC2N2N=C(c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)N3C2CC[C@H]3C(F)(F)F)c1
• InChI: InChI=1S/C75H63F12N21O3/c1-35-21-44(76)39(24-53(35)101-29-50(88-32-101)38-13-14-38)71(110)95-62-11-5-8-48(92-62)68-99-107(65-19-16-59(105(65)68)74(82,83)84)57-28-43(57)52-31-103(34-90-52)55-26-41(46(78)23-37(55)3)72(111)96-63-12-6-9-49(93-63)69-100-108(66-20-17-60(106(66)69)75(85,86)87)56-27-42(56)51-30-102(33-89-51)54-25-40(45(77)22-36(54)2)70(109)94-61-10-4-7-47(91-61)67-98-97-64-18-15-58(104(64)67)73(79,80)81/h4-12,21-26,29-34,38,42-43,56-60,65-66H,13-20,27-28H2,1-3H3,(H,91,94,109)(H,92,95,110)(H,93,96,111)/t42?,43?,56?,57?,58-,59+,60?,65?,66?/m1/s1
• InChIKey: FQBWKJIQOBYXBP-LPSNKOGISA-N
• XLogP: 13.49
• TPSA: 247.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.45
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide?

The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide (CID 162614447) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide.

What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide?

The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc(C3=NN(C4CC4c4cn(-c5cc(C(=O)Nc6cccc(-c7nnc8n7[C@@H](C(F)(F)F)CC8)n6)c(F)cc5C)cn4)C4CCC(C(F)(F)F)N34)n2)cc1-n1cnc(C2CC2N2N=C(c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)N3C2CC[C@H]3C(F)(F)F)c1.

What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide?

The InChIKey is FQBWKJIQOBYXBP-LPSNKOGISA-N. The full InChI is InChI=1S/C75H63F12N21O3/c1-35-21-44(76)39(24-53(35)101-29-50(88-32-101)38-13-14-38)71(110)95-62-11-5-8-48(92-62)68-99-107(65-19-16-59(105(65)68)74(82,83)84)57-28-43(57)52-31-103(34-90-52)55-26-41(46(78)23-37(55)3)72(111)96-63-12-6-9-49(93-63)69-100-108(66-20-17-60(106(66)69)75(85,86)87)56-27-42(56)51-30-102(33-89-51)54-25-40(45(77)22-36(54)2)70(109)94-61-10-4-7-47(91-61)67-98-97-64-18-15-58(104(64)67)73(79,80)81/h4-12,21-26,29-34,38,42-43,56-60,65-66H,13-20,27-28H2,1-3H3,(H,91,94,109)(H,92,95,110)(H,93,96,111)/t42?,43?,56?,57?,58-,59+,60?,65?,66?/m1/s1.

What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide?

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide has a molecular weight of 1534.45 g/mol, XLogP of 13.49, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-1-[2-[1-[4-fluoro-5-[[6-[1-[2-[1-[4-fluoro-2-methyl-5-[[6-[(5R)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]phenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-2-methylphenyl]imidazol-4-yl]cyclopropyl]-5-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-4-methylbenzamide is sourced from PubChem (CID 162614447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).