trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C22H20ClN7O — CID 135345033

IUPACtrans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1Cl
InChIInChI=1S/C22H20ClN7O/c1-11-3-4-25-8-16(11)20-19(23)14-6-18(26-9-17(14)21(24)29-20)28-22(31)15-5-13(15)12-7-27-30(2)10-12/h3-4,6-10,13,15H,5H2,1-2H3,(H2,24,29)(H,26,28,31)/t13-,15+/m1/s1
InChIKeyATXZZRMISMOXBB-HIFRSBDPSA-N
MW433.90 g/mol
LogP3.71
Rot. Bonds4

About trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135345033) has the molecular formula C22H20ClN7O and a molecular weight of 433.90 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135345033
Molecular FormulaC22H20ClN7O
Molecular Weight433.90 g/mol
Exact Mass433.14
IUPAC Nametrans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1Cl
InChIInChI=1S/C22H20ClN7O/c1-11-3-4-25-8-16(11)20-19(23)14-6-18(26-9-17(14)21(24)29-20)28-22(31)15-5-13(15)12-7-27-30(2)10-12/h3-4,6-10,13,15H,5H2,1-2H3,(H2,24,29)(H,26,28,31)/t13-,15+/m1/s1
InChIKeyATXZZRMISMOXBB-HIFRSBDPSA-N
XLogP3.71
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135345033) is trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-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-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1Cl.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is ATXZZRMISMOXBB-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H20ClN7O/c1-11-3-4-25-8-16(11)20-19(23)14-6-18(26-9-17(14)21(24)29-20)28-22(31)15-5-13(15)12-7-27-30(2)10-12/h3-4,6-10,13,15H,5H2,1-2H3,(H2,24,29)(H,26,28,31)/t13-,15+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 433.90 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-5-chloro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135345033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).