trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C32H27N7O2 — CID 135344587

IUPACtrans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1cc(-c2nc(-c3ccccc3)co2)ccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C32H27N7O2/c1-18-10-20(32-37-28(17-41-32)19-6-4-3-5-7-19)8-9-23(18)27-11-21-12-29(34-15-26(21)30(33)36-27)38-31(40)25-13-24(25)22-14-35-39(2)16-22/h3-12,14-17,24-25H,13H2,1-2H3,(H2,33,36)(H,34,38,40)/t24-,25+/m1/s1
InChIKeyLSTXFXHYQZMALT-RPBOFIJWSA-N
MW541.62 g/mol
LogP5.99
Rot. Bonds6

About trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135344587) has the molecular formula C32H27N7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135344587
Molecular FormulaC32H27N7O2
Molecular Weight541.62 g/mol
Exact Mass541.22
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1cc(-c2nc(-c3ccccc3)co2)ccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C32H27N7O2/c1-18-10-20(32-37-28(17-41-32)19-6-4-3-5-7-19)8-9-23(18)27-11-21-12-29(34-15-26(21)30(33)36-27)38-31(40)25-13-24(25)22-14-35-39(2)16-22/h3-12,14-17,24-25H,13H2,1-2H3,(H2,33,36)(H,34,38,40)/t24-,25+/m1/s1
InChIKeyLSTXFXHYQZMALT-RPBOFIJWSA-N
XLogP5.99
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135344587) is trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1cc(-c2nc(-c3ccccc3)co2)ccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is LSTXFXHYQZMALT-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H27N7O2/c1-18-10-20(32-37-28(17-41-32)19-6-4-3-5-7-19)8-9-23(18)27-11-21-12-29(34-15-26(21)30(33)36-27)38-31(40)25-13-24(25)22-14-35-39(2)16-22/h3-12,14-17,24-25H,13H2,1-2H3,(H2,33,36)(H,34,38,40)/t24-,25+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-phenyl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135344587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).