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

C34H39F2N9O3 — CID 176811600

IUPAC1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(C4CCCN4C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C34H39F2N9O3/c1-41-9-4-6-28(41)25-18-24(22-5-3-10-44(21-22)30(46)7-11-45-12-8-38-40-45)31(36)32-26(25)19-27(39-32)34(47)43-15-13-42(14-16-43)33-29(48-2)17-23(35)20-37-33/h5,8,12,17-20,28,39H,3-4,6-7,9-11,13-16,21H2,1-2H3
InChIKeyNZWJGQNGVZBETJ-UHFFFAOYSA-N
MW659.74 g/mol
LogP3.88
Rot. Bonds8

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

1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 176811600) has the molecular formula C34H39F2N9O3 and a molecular weight of 659.74 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-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-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID176811600
Molecular FormulaC34H39F2N9O3
Molecular Weight659.74 g/mol
Exact Mass659.31
IUPAC Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(C4CCCN4C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C34H39F2N9O3/c1-41-9-4-6-28(41)25-18-24(22-5-3-10-44(21-22)30(46)7-11-45-12-8-38-40-45)31(36)32-26(25)19-27(39-32)34(47)43-15-13-42(14-16-43)33-29(48-2)17-23(35)20-37-33/h5,8,12,17-20,28,39H,3-4,6-7,9-11,13-16,21H2,1-2H3
InChIKeyNZWJGQNGVZBETJ-UHFFFAOYSA-N
XLogP3.88
TPSA115.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-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-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-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-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 176811600) is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-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-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-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-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-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(C4CCCN4C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is NZWJGQNGVZBETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N9O3/c1-41-9-4-6-28(41)25-18-24(22-5-3-10-44(21-22)30(46)7-11-45-12-8-38-40-45)31(36)32-26(25)19-27(39-32)34(47)43-15-13-42(14-16-43)33-29(48-2)17-23(35)20-37-33/h5,8,12,17-20,28,39H,3-4,6-7,9-11,13-16,21H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 659.74 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(1-methylpyrrolidin-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 176811600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).