trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C22H18ClFN6O — CID 135344459

IUPACtrans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(-c4c(F)cccc4Cl)nc(N)c3cn2)cn1
InChIInChI=1S/C22H18ClFN6O/c1-30-10-12(8-27-30)13-7-14(13)22(31)29-19-6-11-5-18(28-21(25)15(11)9-26-19)20-16(23)3-2-4-17(20)24/h2-6,8-10,13-14H,7H2,1H3,(H2,25,28)(H,26,29,31)/t13-,14+/m0/s1
InChIKeyFQPLGQZROUJXDM-UONOGXRCSA-N
MW436.88 g/mol
LogP4.15
Rot. Bonds4

About trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135344459) has the molecular formula C22H18ClFN6O and a molecular weight of 436.88 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135344459
Molecular FormulaC22H18ClFN6O
Molecular Weight436.88 g/mol
Exact Mass436.12
IUPAC Nametrans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(-c4c(F)cccc4Cl)nc(N)c3cn2)cn1
InChIInChI=1S/C22H18ClFN6O/c1-30-10-12(8-27-30)13-7-14(13)22(31)29-19-6-11-5-18(28-21(25)15(11)9-26-19)20-16(23)3-2-4-17(20)24/h2-6,8-10,13-14H,7H2,1H3,(H2,25,28)(H,26,29,31)/t13-,14+/m0/s1
InChIKeyFQPLGQZROUJXDM-UONOGXRCSA-N
XLogP4.15
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135344459) is trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(-c4c(F)cccc4Cl)nc(N)c3cn2)cn1.
What is the InChIKey of trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is FQPLGQZROUJXDM-UONOGXRCSA-N. The full InChI is InChI=1S/C22H18ClFN6O/c1-30-10-12(8-27-30)13-7-14(13)22(31)29-19-6-11-5-18(28-21(25)15(11)9-26-19)20-16(23)3-2-4-17(20)24/h2-6,8-10,13-14H,7H2,1H3,(H2,25,28)(H,26,29,31)/t13-,14+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 436.88 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[8-amino-6-(2-chloro-6-fluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135344459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).