5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide

C27H28FN7O — CID 142417427

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide
SMILESCCC[C@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIInChI=1S/C27H28FN7O/c1-3-5-18-10-11-25-32-33-26(35(18)25)21-6-4-7-24(30-21)31-27(36)19-13-23(16(2)12-20(19)28)34-14-22(29-15-34)17-8-9-17/h4,6-7,12-15,17-18H,3,5,8-11H2,1-2H3,(H,30,31,36)/t18-/m0/s1
InChIKeyRPYLMQHUIHSMPX-SFHVURJKSA-N
MW485.57 g/mol
LogP5.39
Rot. Bonds7

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 142417427) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide
PubChem CID142417427
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide
SMILESCCC[C@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIInChI=1S/C27H28FN7O/c1-3-5-18-10-11-25-32-33-26(35(18)25)21-6-4-7-24(30-21)31-27(36)19-13-23(16(2)12-20(19)28)34-14-22(29-15-34)17-8-9-17/h4,6-7,12-15,17-18H,3,5,8-11H2,1-2H3,(H,30,31,36)/t18-/m0/s1
InChIKeyRPYLMQHUIHSMPX-SFHVURJKSA-N
XLogP5.39
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide (CID 142417427) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide is CCC[C@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is RPYLMQHUIHSMPX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-3-5-18-10-11-25-32-33-26(35(18)25)21-6-4-7-24(30-21)31-27(36)19-13-23(16(2)12-20(19)28)34-14-22(29-15-34)17-8-9-17/h4,6-7,12-15,17-18H,3,5,8-11H2,1-2H3,(H,30,31,36)/t18-/m0/s1.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide?
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 485.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[(5S)-5-propyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 142417427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).