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

C22H18F2N6O — CID 135344914

IUPACtrans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4c(F)cccc4F)nc(N)c3cn2)cn1
InChIInChI=1S/C22H18F2N6O/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+/m1/s1
InChIKeyFXAGNYSZNYJDAX-KGLIPLIRSA-N
MW420.42 g/mol
LogP3.63
Rot. Bonds4

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

trans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135344914) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135344914
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4c(F)cccc4F)nc(N)c3cn2)cn1
InChIInChI=1S/C22H18F2N6O/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+/m1/s1
InChIKeyFXAGNYSZNYJDAX-KGLIPLIRSA-N
XLogP3.63
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135344914) is trans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-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)cccc4F)nc(N)c3cn2)cn1.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is FXAGNYSZNYJDAX-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H18F2N6O/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+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-6-(2,6-difluorophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135344914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).