1-[5-[4-(2-cyclopropyl-4-methoxyphenyl)-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

C39H40F2N8O4 — CID 177171453

IUPAC1-[5-[4-(2-cyclopropyl-4-methoxyphenyl)-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
SMILESCOc1ccc(-c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)c(C2CC2)c1
InChIInChI=1S/C39H40F2N8O4/c1-52-27-7-8-28(29(19-27)24-5-6-24)31-20-30(25-4-3-11-48(23-25)35(50)9-12-49-13-10-43-45-49)36(41)37-32(31)21-33(44-37)39(51)47-16-14-46(15-17-47)38-34(53-2)18-26(40)22-42-38/h4,7-8,10,13,18-22,24,44H,3,5-6,9,11-12,14-17,23H2,1-2H3
InChIKeyIZQNLTOXDHKVSL-UHFFFAOYSA-N
MW722.80 g/mol
LogP5.66
Rot. Bonds10

About 1-[5-[4-(2-cyclopropyl-4-methoxyphenyl)-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-cyclopropyl-4-methoxyphenyl)-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 177171453) has the molecular formula C39H40F2N8O4 and a molecular weight of 722.80 g/mol. Its IUPAC name is 1-[5-[4-(2-cyclopropyl-4-methoxyphenyl)-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-cyclopropyl-4-methoxyphenyl)-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 CID177171453
Molecular FormulaC39H40F2N8O4
Molecular Weight722.80 g/mol
Exact Mass722.31
IUPAC Name1-[5-[4-(2-cyclopropyl-4-methoxyphenyl)-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
SMILESCOc1ccc(-c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)c(C2CC2)c1
InChIInChI=1S/C39H40F2N8O4/c1-52-27-7-8-28(29(19-27)24-5-6-24)31-20-30(25-4-3-11-48(23-25)35(50)9-12-49-13-10-43-45-49)36(41)37-32(31)21-33(44-37)39(51)47-16-14-46(15-17-47)38-34(53-2)18-26(40)22-42-38/h4,7-8,10,13,18-22,24,44H,3,5-6,9,11-12,14-17,23H2,1-2H3
InChIKeyIZQNLTOXDHKVSL-UHFFFAOYSA-N
XLogP5.66
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.80
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[4-(2-cyclopropyl-4-methoxyphenyl)-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-cyclopropyl-4-methoxyphenyl)-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-cyclopropyl-4-methoxyphenyl)-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 177171453) is 1-[5-[4-(2-cyclopropyl-4-methoxyphenyl)-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-cyclopropyl-4-methoxyphenyl)-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-cyclopropyl-4-methoxyphenyl)-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 COc1ccc(-c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)c(C2CC2)c1.
What is the InChIKey of 1-[5-[4-(2-cyclopropyl-4-methoxyphenyl)-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 IZQNLTOXDHKVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N8O4/c1-52-27-7-8-28(29(19-27)24-5-6-24)31-20-30(25-4-3-11-48(23-25)35(50)9-12-49-13-10-43-45-49)36(41)37-32(31)21-33(44-37)39(51)47-16-14-46(15-17-47)38-34(53-2)18-26(40)22-42-38/h4,7-8,10,13,18-22,24,44H,3,5-6,9,11-12,14-17,23H2,1-2H3.
What are the key properties of 1-[5-[4-(2-cyclopropyl-4-methoxyphenyl)-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-cyclopropyl-4-methoxyphenyl)-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 722.80 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-cyclopropyl-4-methoxyphenyl)-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 177171453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).