2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

C39H36ClN7O2 — CID 175787398

IUPAC2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)c1Cl
InChIInChI=1S/C39H36ClN7O2/c1-24-30(6-5-9-33(24)44-38-36-27(10-12-42-38)17-26(20-43-36)22-47-15-11-29(48)23-47)31-7-4-8-32(35(31)40)39-45-34-18-25(21-46-13-2-3-14-46)16-28(19-41)37(34)49-39/h4-10,12,16-18,20,29,48H,2-3,11,13-15,21-23H2,1H3,(H,42,44)/t29-/m1/s1
InChIKeyCRBKFAIDYDATQY-GDLZYMKVSA-N
MW670.22 g/mol
LogP7.84
Rot. Bonds8

About 2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 175787398) has the molecular formula C39H36ClN7O2 and a molecular weight of 670.22 g/mol. Its IUPAC name is 2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
PubChem CID175787398
Molecular FormulaC39H36ClN7O2
Molecular Weight670.22 g/mol
Exact Mass669.26
IUPAC Name2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)c1Cl
InChIInChI=1S/C39H36ClN7O2/c1-24-30(6-5-9-33(24)44-38-36-27(10-12-42-38)17-26(20-43-36)22-47-15-11-29(48)23-47)31-7-4-8-32(35(31)40)39-45-34-18-25(21-46-13-2-3-14-46)16-28(19-41)37(34)49-39/h4-10,12,16-18,20,29,48H,2-3,11,13-15,21-23H2,1H3,(H,42,44)/t29-/m1/s1
InChIKeyCRBKFAIDYDATQY-GDLZYMKVSA-N
XLogP7.84
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.22
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-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-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (CID 175787398) is 2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)c1Cl.
What is the InChIKey of 2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The InChIKey is CRBKFAIDYDATQY-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H36ClN7O2/c1-24-30(6-5-9-33(24)44-38-36-27(10-12-42-38)17-26(20-43-36)22-47-15-11-29(48)23-47)31-7-4-8-32(35(31)40)39-45-34-18-25(21-46-13-2-3-14-46)16-28(19-41)37(34)49-39/h4-10,12,16-18,20,29,48H,2-3,11,13-15,21-23H2,1H3,(H,42,44)/t29-/m1/s1.
What are the key properties of 2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 670.22 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 175787398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).