3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide

C49H37F3N10O3 — CID 144929114

IUPAC3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccnc(N3CCC3n3nc(C(=O)Nc4ccnc(C(F)(F)F)c4)c4cc(-c5cncc(Oc6ccccc6)c5)ccc43)c2)c2cc(-c3cccnc3)ccc2NC1
InChIInChI=1S/C49H37F3N10O3/c1-29-25-57-40-11-9-30(32-6-5-16-53-26-32)21-38(40)45(29)47(63)58-35-14-18-56-43(24-35)61-19-15-44(61)62-41-12-10-31(33-20-37(28-54-27-33)65-36-7-3-2-4-8-36)22-39(41)46(60-62)48(64)59-34-13-17-55-42(23-34)49(50,51)52/h2-14,16-18,20-24,26-28,44,57H,15,19,25H2,1H3,(H,55,59,64)(H,56,58,63)
InChIKeySLAUYIGTMKZHPN-UHFFFAOYSA-N
MW870.90 g/mol
LogP10.26
Rot. Bonds10

About 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide

3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide (PubChem CID 144929114) has the molecular formula C49H37F3N10O3 and a molecular weight of 870.90 g/mol. Its IUPAC name is 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide
PubChem CID144929114
Molecular FormulaC49H37F3N10O3
Molecular Weight870.90 g/mol
Exact Mass870.30
IUPAC Name3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccnc(N3CCC3n3nc(C(=O)Nc4ccnc(C(F)(F)F)c4)c4cc(-c5cncc(Oc6ccccc6)c5)ccc43)c2)c2cc(-c3cccnc3)ccc2NC1
InChIInChI=1S/C49H37F3N10O3/c1-29-25-57-40-11-9-30(32-6-5-16-53-26-32)21-38(40)45(29)47(63)58-35-14-18-56-43(24-35)61-19-15-44(61)62-41-12-10-31(33-20-37(28-54-27-33)65-36-7-3-2-4-8-36)22-39(41)46(60-62)48(64)59-34-13-17-55-42(23-34)49(50,51)52/h2-14,16-18,20-24,26-28,44,57H,15,19,25H2,1H3,(H,55,59,64)(H,56,58,63)
InChIKeySLAUYIGTMKZHPN-UHFFFAOYSA-N
XLogP10.26
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.90
LogP ≤ 510.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide with MolForge

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Related Compounds

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CID 118203946
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CID 134434572
US10144734, Example 303
CID 134434708
US10144734, Example 441
CID 134434785
US10144734, Example 616
CID 134434860
US10144734, Example 389
CID 134435177
US10144734, Example 309
CID 134435321
US10144734, Example 391
CID 134435339
US10144734, Example 696
CID 134435573
US10144734, Example 724
CID 134435683
US10112942, Example 260
CID 134435772
US10144734, Example 310
CID 134435842

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide?
The IUPAC name of 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide (CID 144929114) is 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide?
The canonical SMILES for 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide is CC1=C(C(=O)Nc2ccnc(N3CCC3n3nc(C(=O)Nc4ccnc(C(F)(F)F)c4)c4cc(-c5cncc(Oc6ccccc6)c5)ccc43)c2)c2cc(-c3cccnc3)ccc2NC1.
What is the InChIKey of 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide?
The InChIKey is SLAUYIGTMKZHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37F3N10O3/c1-29-25-57-40-11-9-30(32-6-5-16-53-26-32)21-38(40)45(29)47(63)58-35-14-18-56-43(24-35)61-19-15-44(61)62-41-12-10-31(33-20-37(28-54-27-33)65-36-7-3-2-4-8-36)22-39(41)46(60-62)48(64)59-34-13-17-55-42(23-34)49(50,51)52/h2-14,16-18,20-24,26-28,44,57H,15,19,25H2,1H3,(H,55,59,64)(H,56,58,63).
What are the key properties of 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide?
3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide has a molecular weight of 870.90 g/mol, XLogP of 10.26, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[2-[5-(5-phenoxy-3-pyridinyl)-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazol-1-yl]azetidin-1-yl]-4-pyridinyl]-6-pyridin-3-yl-1,2-dihydroquinoline-4-carboxamide is sourced from PubChem (CID 144929114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).