2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile

C37H31F2N7O3 — CID 167185813

IUPAC2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(-c2nc3cc(CO)cc(C#N)c3o2)cccc1-c1cccc2c1CCN2c1nc(C(F)F)nc2cc(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C37H31F2N7O3/c1-20-25(4-2-5-26(20)37-43-30-13-21(19-47)12-23(15-40)33(30)49-37)27-6-3-7-31-28(27)9-11-46(31)36-32-29(42-35(44-36)34(38)39)14-22(16-41-32)17-45-10-8-24(48)18-45/h2-7,12-14,16,24,34,47-48H,8-11,17-19H2,1H3/t24-/m1/s1
InChIKeyZXCLDXLIJJUXNN-XMMPIXPASA-N
MW659.70 g/mol
LogP6.37
Rot. Bonds7

About 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile

2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 167185813) has the molecular formula C37H31F2N7O3 and a molecular weight of 659.70 g/mol. Its IUPAC name is 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
PubChem CID167185813
Molecular FormulaC37H31F2N7O3
Molecular Weight659.70 g/mol
Exact Mass659.25
IUPAC Name2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(-c2nc3cc(CO)cc(C#N)c3o2)cccc1-c1cccc2c1CCN2c1nc(C(F)F)nc2cc(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C37H31F2N7O3/c1-20-25(4-2-5-26(20)37-43-30-13-21(19-47)12-23(15-40)33(30)49-37)27-6-3-7-31-28(27)9-11-46(31)36-32-29(42-35(44-36)34(38)39)14-22(16-41-32)17-45-10-8-24(48)18-45/h2-7,12-14,16,24,34,47-48H,8-11,17-19H2,1H3/t24-/m1/s1
InChIKeyZXCLDXLIJJUXNN-XMMPIXPASA-N
XLogP6.37
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile (CID 167185813) is 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile is Cc1c(-c2nc3cc(CO)cc(C#N)c3o2)cccc1-c1cccc2c1CCN2c1nc(C(F)F)nc2cc(CN3CC[C@@H](O)C3)cnc12.
What is the InChIKey of 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?
The InChIKey is ZXCLDXLIJJUXNN-XMMPIXPASA-N. The full InChI is InChI=1S/C37H31F2N7O3/c1-20-25(4-2-5-26(20)37-43-30-13-21(19-47)12-23(15-40)33(30)49-37)27-6-3-7-31-28(27)9-11-46(31)36-32-29(42-35(44-36)34(38)39)14-22(16-41-32)17-45-10-8-24(48)18-45/h2-7,12-14,16,24,34,47-48H,8-11,17-19H2,1H3/t24-/m1/s1.
What are the key properties of 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile?
2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 659.70 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 167185813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).