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

C41H38FN9O4 — CID 177170773

IUPAC1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-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)N3CCN(c4nc(C)nc5c4oc4ccccc45)CC3)cc12
InChIInChI=1S/C41H38FN9O4/c1-25-44-38-28-10-4-6-12-34(28)55-39(38)40(45-25)48-18-20-49(21-19-48)41(53)32-23-31-30(27-9-3-5-11-33(27)54-2)22-29(36(42)37(31)46-32)26-8-7-15-50(24-26)35(52)13-16-51-17-14-43-47-51/h3-6,8-12,14,17,22-23,46H,7,13,15-16,18-21,24H2,1-2H3
InChIKeyBDZCDAKFPFEGKY-UHFFFAOYSA-N
MW739.81 g/mol
LogP6.24
Rot. Bonds8

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-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-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170773) has the molecular formula C41H38FN9O4 and a molecular weight of 739.81 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)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-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170773
Molecular FormulaC41H38FN9O4
Molecular Weight739.81 g/mol
Exact Mass739.30
IUPAC Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-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)N3CCN(c4nc(C)nc5c4oc4ccccc45)CC3)cc12
InChIInChI=1S/C41H38FN9O4/c1-25-44-38-28-10-4-6-12-34(28)55-39(38)40(45-25)48-18-20-49(21-19-48)41(53)32-23-31-30(27-9-3-5-11-33(27)54-2)22-29(36(42)37(31)46-32)26-8-7-15-50(24-26)35(52)13-16-51-17-14-43-47-51/h3-6,8-12,14,17,22-23,46H,7,13,15-16,18-21,24H2,1-2H3
InChIKeyBDZCDAKFPFEGKY-UHFFFAOYSA-N
XLogP6.24
TPSA138.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.81
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)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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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[3-(2H-tetrazol-5-yl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 145951673
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(2H-tetrazol-5-yl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 145954674
US10660876, Cmpd No. 75
CID 118322515
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(5-(benzyloxy)pyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322648
US10894784, Example 168.02
CID 129261881
(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone
CID 137387557
2-(1H-Indol-4-yl)-4,8-di-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50991007
2,8-Bis-(1H-indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50992289
US9580442, Example F
CID 50992290
(E)-3-[2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl]-N,N-dimethylacrylamide
CID 50992291
[2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-ylmethyl]-dimethyl-amine
CID 50992382
US9580442, Example J
CID 50992384

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)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-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170773) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)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-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)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-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-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)N3CCN(c4nc(C)nc5c4oc4ccccc45)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is BDZCDAKFPFEGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38FN9O4/c1-25-44-38-28-10-4-6-12-34(28)55-39(38)40(45-25)48-18-20-49(21-19-48)41(53)32-23-31-30(27-9-3-5-11-33(27)54-2)22-29(36(42)37(31)46-32)26-8-7-15-50(24-26)35(52)13-16-51-17-14-43-47-51/h3-6,8-12,14,17,22-23,46H,7,13,15-16,18-21,24H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-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-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)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 739.81 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)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 177170773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).