1-[5-[4-[5-(difluoromethoxy)-3-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 177171052

IUPAC1-[5-[4-[5-(difluoromethoxy)-3-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(-c4cncc(OC(F)F)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C35H33F4N9O4/c1-51-29-14-23(36)18-41-33(29)45-9-11-46(12-10-45)34(50)28-16-27-25(22-13-24(19-40-17-22)52-35(38)39)15-26(31(37)32(27)43-28)21-3-2-6-47(20-21)30(49)4-7-48-8-5-42-44-48/h3,5,8,13-19,35,43H,2,4,6-7,9-12,20H2,1H3
InChIKeyOAVPABHAXAYWHL-UHFFFAOYSA-N
MW719.70 g/mol
LogP4.77
Rot. Bonds10

About 1-[5-[4-[5-(difluoromethoxy)-3-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-[5-(difluoromethoxy)-3-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 177171052) has the molecular formula C35H33F4N9O4 and a molecular weight of 719.70 g/mol. Its IUPAC name is 1-[5-[4-[5-(difluoromethoxy)-3-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-[5-(difluoromethoxy)-3-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 CID177171052
Molecular FormulaC35H33F4N9O4
Molecular Weight719.70 g/mol
Exact Mass719.26
IUPAC Name1-[5-[4-[5-(difluoromethoxy)-3-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(-c4cncc(OC(F)F)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C35H33F4N9O4/c1-51-29-14-23(36)18-41-33(29)45-9-11-46(12-10-45)34(50)28-16-27-25(22-13-24(19-40-17-22)52-35(38)39)15-26(31(37)32(27)43-28)21-3-2-6-47(20-21)30(49)4-7-48-8-5-42-44-48/h3,5,8,13-19,35,43H,2,4,6-7,9-12,20H2,1H3
InChIKeyOAVPABHAXAYWHL-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-[5-(difluoromethoxy)-3-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-[5-(difluoromethoxy)-3-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-[5-(difluoromethoxy)-3-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 177171052) is 1-[5-[4-[5-(difluoromethoxy)-3-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-[5-(difluoromethoxy)-3-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-[5-(difluoromethoxy)-3-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(-c4cncc(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-[5-(difluoromethoxy)-3-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 OAVPABHAXAYWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F4N9O4/c1-51-29-14-23(36)18-41-33(29)45-9-11-46(12-10-45)34(50)28-16-27-25(22-13-24(19-40-17-22)52-35(38)39)15-26(31(37)32(27)43-28)21-3-2-6-47(20-21)30(49)4-7-48-8-5-42-44-48/h3,5,8,13-19,35,43H,2,4,6-7,9-12,20H2,1H3.
What are the key properties of 1-[5-[4-[5-(difluoromethoxy)-3-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-[5-(difluoromethoxy)-3-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-[5-(difluoromethoxy)-3-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 177171052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).