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

C35H36FN9O3 — CID 177169843

IUPAC1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCC(Nc4ncccn4)CC3)cc12
InChIInChI=1S/C35H36FN9O3/c1-48-30-8-3-2-7-25(30)27-20-26(23-6-4-15-44(22-23)31(46)11-18-45-19-14-39-42-45)32(36)33-28(27)21-29(41-33)34(47)43-16-9-24(10-17-43)40-35-37-12-5-13-38-35/h2-3,5-8,12-14,19-21,24,41H,4,9-11,15-18,22H2,1H3,(H,37,38,40)
InChIKeyFKAZQKCPFVXCMC-UHFFFAOYSA-N
MW649.73 g/mol
LogP4.79
Rot. Bonds9

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

1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177169843) has the molecular formula C35H36FN9O3 and a molecular weight of 649.73 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-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-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177169843
Molecular FormulaC35H36FN9O3
Molecular Weight649.73 g/mol
Exact Mass649.29
IUPAC Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCC(Nc4ncccn4)CC3)cc12
InChIInChI=1S/C35H36FN9O3/c1-48-30-8-3-2-7-25(30)27-20-26(23-6-4-15-44(22-23)31(46)11-18-45-19-14-39-42-45)32(36)33-28(27)21-29(41-33)34(47)43-16-9-24(10-17-43)40-35-37-12-5-13-38-35/h2-3,5-8,12-14,19-21,24,41H,4,9-11,15-18,22H2,1H3,(H,37,38,40)
InChIKeyFKAZQKCPFVXCMC-UHFFFAOYSA-N
XLogP4.79
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.73
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-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-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-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-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177169843) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-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-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-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-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCC(Nc4ncccn4)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is FKAZQKCPFVXCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN9O3/c1-48-30-8-3-2-7-25(30)27-20-26(23-6-4-15-44(22-23)31(46)11-18-45-19-14-39-42-45)32(36)33-28(27)21-29(41-33)34(47)43-16-9-24(10-17-43)40-35-37-12-5-13-38-35/h2-3,5-8,12-14,19-21,24,41H,4,9-11,15-18,22H2,1H3,(H,37,38,40).
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-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 649.73 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(pyrimidin-2-ylamino)piperidine-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 177169843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).