2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

C37H37FN6O2 — CID 135176198

IUPAC2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(Nc2nccc(CN3CCC(O)C3)c2F)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C37H37FN6O2/c1-23-29(7-5-9-31(23)37-42-33-18-25(20-43-14-3-4-15-43)17-27(19-39)35(33)46-37)30-8-6-10-32(24(30)2)41-36-34(38)26(11-13-40-36)21-44-16-12-28(45)22-44/h5-11,13,17-18,28,45H,3-4,12,14-16,20-22H2,1-2H3,(H,40,41)
InChIKeyIAKZQHNCLVCWAN-UHFFFAOYSA-N
MW616.74 g/mol
LogP7.09
Rot. Bonds8

About 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 135176198) has the molecular formula C37H37FN6O2 and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
PubChem CID135176198
Molecular FormulaC37H37FN6O2
Molecular Weight616.74 g/mol
Exact Mass616.30
IUPAC Name2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(Nc2nccc(CN3CCC(O)C3)c2F)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C37H37FN6O2/c1-23-29(7-5-9-31(23)37-42-33-18-25(20-43-14-3-4-15-43)17-27(19-39)35(33)46-37)30-8-6-10-32(24(30)2)41-36-34(38)26(11-13-40-36)21-44-16-12-28(45)22-44/h5-11,13,17-18,28,45H,3-4,12,14-16,20-22H2,1-2H3,(H,40,41)
InChIKeyIAKZQHNCLVCWAN-UHFFFAOYSA-N
XLogP7.09
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (CID 135176198) is 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nccc(CN3CCC(O)C3)c2F)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)c1C.
What is the InChIKey of 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The InChIKey is IAKZQHNCLVCWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O2/c1-23-29(7-5-9-31(23)37-42-33-18-25(20-43-14-3-4-15-43)17-27(19-39)35(33)46-37)30-8-6-10-32(24(30)2)41-36-34(38)26(11-13-40-36)21-44-16-12-28(45)22-44/h5-11,13,17-18,28,45H,3-4,12,14-16,20-22H2,1-2H3,(H,40,41).
What are the key properties of 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 616.74 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 135176198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).