6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

C37H35FN10O4 — CID 177170042

IUPAC6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc5c(=O)[nH]cnc5cn4)CC3)cc12
InChIInChI=1S/C37H35FN10O4/c1-52-31-7-3-2-6-24(31)26-17-25(23-5-4-10-47(21-23)33(49)8-11-48-12-9-42-44-48)34(38)35-27(26)18-29(43-35)37(51)46-15-13-45(14-16-46)32-19-28-30(20-39-32)40-22-41-36(28)50/h2-3,5-7,9,12,17-20,22,43H,4,8,10-11,13-16,21H2,1H3,(H,40,41,50)
InChIKeyHNCIIAWSBQQQST-UHFFFAOYSA-N
MW702.75 g/mol
LogP3.87
Rot. Bonds8

About 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 177170042) has the molecular formula C37H35FN10O4 and a molecular weight of 702.75 g/mol. Its IUPAC name is 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID177170042
Molecular FormulaC37H35FN10O4
Molecular Weight702.75 g/mol
Exact Mass702.28
IUPAC Name6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc5c(=O)[nH]cnc5cn4)CC3)cc12
InChIInChI=1S/C37H35FN10O4/c1-52-31-7-3-2-6-24(31)26-17-25(23-5-4-10-47(21-23)33(49)8-11-48-12-9-42-44-48)34(38)35-27(26)18-29(43-35)37(51)46-15-13-45(14-16-46)32-19-28-30(20-39-32)40-22-41-36(28)50/h2-3,5-7,9,12,17-20,22,43H,4,8,10-11,13-16,21H2,1H3,(H,40,41,50)
InChIKeyHNCIIAWSBQQQST-UHFFFAOYSA-N
XLogP3.87
TPSA158.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.75
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 177170042) is 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc5c(=O)[nH]cnc5cn4)CC3)cc12.
What is the InChIKey of 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HNCIIAWSBQQQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN10O4/c1-52-31-7-3-2-6-24(31)26-17-25(23-5-4-10-47(21-23)33(49)8-11-48-12-9-42-44-48)34(38)35-27(26)18-29(43-35)37(51)46-15-13-45(14-16-46)32-19-28-30(20-39-32)40-22-41-36(28)50/h2-3,5-7,9,12,17-20,22,43H,4,8,10-11,13-16,21H2,1H3,(H,40,41,50).
What are the key properties of 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 702.75 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 177170042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).