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

C38H39F2N7O4 — CID 177171121

IUPAC1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4c(-c5ccccc5OC)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)c(F)c1
InChIInChI=1S/C38H39F2N7O4/c1-50-27-10-9-26(32(39)20-27)23-44-16-18-45(19-17-44)38(49)33-22-31-30(28-7-3-4-8-34(28)51-2)21-29(36(40)37(31)42-33)25-6-5-13-46(24-25)35(48)11-14-47-15-12-41-43-47/h3-4,6-10,12,15,20-22,42H,5,11,13-14,16-19,23-24H2,1-2H3
InChIKeyYVGFRIPQSORTBO-UHFFFAOYSA-N
MW695.77 g/mol
LogP5.39
Rot. Bonds10

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

1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171121) has the molecular formula C38H39F2N7O4 and a molecular weight of 695.77 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171121
Molecular FormulaC38H39F2N7O4
Molecular Weight695.77 g/mol
Exact Mass695.30
IUPAC Name1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4c(-c5ccccc5OC)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)c(F)c1
InChIInChI=1S/C38H39F2N7O4/c1-50-27-10-9-26(32(39)20-27)23-44-16-18-45(19-17-44)38(49)33-22-31-30(28-7-3-4-8-34(28)51-2)21-29(36(40)37(31)42-33)25-6-5-13-46(24-25)35(48)11-14-47-15-12-41-43-47/h3-4,6-10,12,15,20-22,42H,5,11,13-14,16-19,23-24H2,1-2H3
InChIKeyYVGFRIPQSORTBO-UHFFFAOYSA-N
XLogP5.39
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-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-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171121) is 1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-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-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccc(CN2CCN(C(=O)c3cc4c(-c5ccccc5OC)cc(C5=CCCN(C(=O)CCn6ccnn6)C5)c(F)c4[nH]3)CC2)c(F)c1.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is YVGFRIPQSORTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F2N7O4/c1-50-27-10-9-26(32(39)20-27)23-44-16-18-45(19-17-44)38(49)33-22-31-30(28-7-3-4-8-34(28)51-2)21-29(36(40)37(31)42-33)25-6-5-13-46(24-25)35(48)11-14-47-15-12-41-43-47/h3-4,6-10,12,15,20-22,42H,5,11,13-14,16-19,23-24H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 695.77 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).