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

C20H21ClN6O2 — CID 139468895

IUPACtrans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
SMILESNc1nc(Cl)cc2cc(NC(=O)[C@@H]3C[C@H]3c3ccn(C4CCCCO4)n3)ncc12
InChIInChI=1S/C20H21ClN6O2/c21-16-7-11-8-17(23-10-14(11)19(22)24-16)25-20(28)13-9-12(13)15-4-5-27(26-15)18-3-1-2-6-29-18/h4-5,7-8,10,12-13,18H,1-3,6,9H2,(H2,22,24)(H,23,25,28)/t12-,13-,18?/m1/s1
InChIKeyIKSZPTCILGKGPW-KDLOSYIVSA-N
MW412.88 g/mol
LogP3.50
Rot. Bonds4

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

trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 139468895) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
PubChem CID139468895
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Nametrans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
SMILESNc1nc(Cl)cc2cc(NC(=O)[C@@H]3C[C@H]3c3ccn(C4CCCCO4)n3)ncc12
InChIInChI=1S/C20H21ClN6O2/c21-16-7-11-8-17(23-10-14(11)19(22)24-16)25-20(28)13-9-12(13)15-4-5-27(26-15)18-3-1-2-6-29-18/h4-5,7-8,10,12-13,18H,1-3,6,9H2,(H2,22,24)(H,23,25,28)/t12-,13-,18?/m1/s1
InChIKeyIKSZPTCILGKGPW-KDLOSYIVSA-N
XLogP3.50
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 139468679
trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
CID 140921076
N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)cyclopropanecarboxamide;oxane
CID 142447590
cis-(1R,2S)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-methylcyclopropane-1-carboxamide
CID 139468919
trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 135344396
trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid
CID 139468907
trans-(1S,2S)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 139468983
trans-(1R,2R)-N-[8-amino-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]-2,7-naphthyridin-3-yl]-2-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 175828739
trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
CID 140921208
trans-(1S,2S)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
CID 139469059
N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
CID 135344722
3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide (CID 139468895) is trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide is Nc1nc(Cl)cc2cc(NC(=O)[C@@H]3C[C@H]3c3ccn(C4CCCCO4)n3)ncc12.
What is the InChIKey of trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide?
The InChIKey is IKSZPTCILGKGPW-KDLOSYIVSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c21-16-7-11-8-17(23-10-14(11)19(22)24-16)25-20(28)13-9-12(13)15-4-5-27(26-15)18-3-1-2-6-29-18/h4-5,7-8,10,12-13,18H,1-3,6,9H2,(H2,22,24)(H,23,25,28)/t12-,13-,18?/m1/s1.
What are the key properties of trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 139468895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).