1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C35H33F4N9O4 — CID 177172035

IUPAC1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccnc(OC(F)F)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C35H33F4N9O4/c1-51-28-16-23(36)19-41-33(28)45-11-13-46(14-12-45)34(50)27-18-26-24(21-4-6-40-29(15-21)52-35(38)39)17-25(31(37)32(26)43-27)22-3-2-8-47(20-22)30(49)5-9-48-10-7-42-44-48/h3-4,6-7,10,15-19,35,43H,2,5,8-9,11-14,20H2,1H3
InChIKeyWDUIAPMRJXFOPN-UHFFFAOYSA-N
MW719.70 g/mol
LogP4.77
Rot. Bonds10

About 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177172035) has the molecular formula C35H33F4N9O4 and a molecular weight of 719.70 g/mol. Its IUPAC name is 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177172035
Molecular FormulaC35H33F4N9O4
Molecular Weight719.70 g/mol
Exact Mass719.26
IUPAC Name1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccnc(OC(F)F)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C35H33F4N9O4/c1-51-28-16-23(36)19-41-33(28)45-11-13-46(14-12-45)34(50)27-18-26-24(21-4-6-40-29(15-21)52-35(38)39)17-25(31(37)32(26)43-27)22-3-2-8-47(20-22)30(49)5-9-48-10-7-42-44-48/h3-4,6-7,10,15-19,35,43H,2,5,8-9,11-14,20H2,1H3
InChIKeyWDUIAPMRJXFOPN-UHFFFAOYSA-N
XLogP4.77
TPSA134.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.70
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177172035) is 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccnc(OC(F)F)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is WDUIAPMRJXFOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F4N9O4/c1-51-28-16-23(36)19-41-33(28)45-11-13-46(14-12-45)34(50)27-18-26-24(21-4-6-40-29(15-21)52-35(38)39)17-25(31(37)32(26)43-27)22-3-2-8-47(20-22)30(49)5-9-48-10-7-42-44-48/h3-4,6-7,10,15-19,35,43H,2,5,8-9,11-14,20H2,1H3.
What are the key properties of 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 719.70 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[2-(difluoromethoxy)-4-pyridinyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177172035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).