trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide

C22H19ClN6O — CID 157227444

IUPACtrans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccccc1-c1nc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3c3cn[nH]c3)cc2c1Cl
InChIInChI=1S/C22H19ClN6O/c1-11-4-2-3-5-13(11)20-19(23)15-7-18(25-10-17(15)21(24)29-20)28-22(30)16-6-14(16)12-8-26-27-9-12/h2-5,7-10,14,16H,6H2,1H3,(H2,24,29)(H,26,27)(H,25,28,30)/t14-,16+/m0/s1
InChIKeyKTPQTTDFQGBWJZ-GOEBONIOSA-N
MW418.89 g/mol
LogP4.31
Rot. Bonds4

About trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 157227444) has the molecular formula C22H19ClN6O and a molecular weight of 418.89 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID157227444
Molecular FormulaC22H19ClN6O
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC Nametrans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccccc1-c1nc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3c3cn[nH]c3)cc2c1Cl
InChIInChI=1S/C22H19ClN6O/c1-11-4-2-3-5-13(11)20-19(23)15-7-18(25-10-17(15)21(24)29-20)28-22(30)16-6-14(16)12-8-26-27-9-12/h2-5,7-10,14,16H,6H2,1H3,(H2,24,29)(H,26,27)(H,25,28,30)/t14-,16+/m0/s1
InChIKeyKTPQTTDFQGBWJZ-GOEBONIOSA-N
XLogP4.31
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide (CID 157227444) is trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccccc1-c1nc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3c3cn[nH]c3)cc2c1Cl.
What is the InChIKey of trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is KTPQTTDFQGBWJZ-GOEBONIOSA-N. The full InChI is InChI=1S/C22H19ClN6O/c1-11-4-2-3-5-13(11)20-19(23)15-7-18(25-10-17(15)21(24)29-20)28-22(30)16-6-14(16)12-8-26-27-9-12/h2-5,7-10,14,16H,6H2,1H3,(H2,24,29)(H,26,27)(H,25,28,30)/t14-,16+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 418.89 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[8-amino-5-chloro-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157227444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).