1-[5-[4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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

C40H40F2N10O3 — CID 177172211

IUPAC1-[5-[4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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(-c4ccc(-n5nc(C)cc5C)cc4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C40H40F2N10O3/c1-25-19-26(2)52(46-25)30-8-6-27(7-9-30)31-21-32(28-5-4-12-50(24-28)36(53)10-13-51-14-11-44-47-51)37(42)38-33(31)22-34(45-38)40(54)49-17-15-48(16-18-49)39-35(55-3)20-29(41)23-43-39/h5-9,11,14,19-23,45H,4,10,12-13,15-18,24H2,1-3H3
InChIKeyJTCQXZVZCFKVRW-UHFFFAOYSA-N
MW746.82 g/mol
LogP5.58
Rot. Bonds9

About 1-[5-[4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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 177172211) has the molecular formula C40H40F2N10O3 and a molecular weight of 746.82 g/mol. Its IUPAC name is 1-[5-[4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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 CID177172211
Molecular FormulaC40H40F2N10O3
Molecular Weight746.82 g/mol
Exact Mass746.33
IUPAC Name1-[5-[4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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(-c4ccc(-n5nc(C)cc5C)cc4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C40H40F2N10O3/c1-25-19-26(2)52(46-25)30-8-6-27(7-9-30)31-21-32(28-5-4-12-50(24-28)36(53)10-13-51-14-11-44-47-51)37(42)38-33(31)22-34(45-38)40(54)49-17-15-48(16-18-49)39-35(55-3)20-29(41)23-43-39/h5-9,11,14,19-23,45H,4,10,12-13,15-18,24H2,1-3H3
InChIKeyJTCQXZVZCFKVRW-UHFFFAOYSA-N
XLogP5.58
TPSA130.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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 177172211) is 1-[5-[4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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(-c4ccc(-n5nc(C)cc5C)cc4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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 JTCQXZVZCFKVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N10O3/c1-25-19-26(2)52(46-25)30-8-6-27(7-9-30)31-21-32(28-5-4-12-50(24-28)36(53)10-13-51-14-11-44-47-51)37(42)38-33(31)22-34(45-38)40(54)49-17-15-48(16-18-49)39-35(55-3)20-29(41)23-43-39/h5-9,11,14,19-23,45H,4,10,12-13,15-18,24H2,1-3H3.
What are the key properties of 1-[5-[4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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 746.82 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-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 177172211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).