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

C22H19F3N8O — CID 139468657

IUPACtrans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4cnc(N)c(C(F)(F)F)c4)nc(N)c3cn2)cn1
InChIInChI=1S/C22H19F3N8O/c1-33-9-12(7-30-33)13-5-14(13)21(34)32-18-4-10-3-17(31-19(26)15(10)8-28-18)11-2-16(22(23,24)25)20(27)29-6-11/h2-4,6-9,13-14H,5H2,1H3,(H2,26,31)(H2,27,29)(H,28,32,34)/t13-,14+/m1/s1
InChIKeyKSFZNBCBKZRYLL-KGLIPLIRSA-N
MW468.44 g/mol
LogP3.35
Rot. Bonds4

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

trans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 139468657) has the molecular formula C22H19F3N8O and a molecular weight of 468.44 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID139468657
Molecular FormulaC22H19F3N8O
Molecular Weight468.44 g/mol
Exact Mass468.16
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4cnc(N)c(C(F)(F)F)c4)nc(N)c3cn2)cn1
InChIInChI=1S/C22H19F3N8O/c1-33-9-12(7-30-33)13-5-14(13)21(34)32-18-4-10-3-17(31-19(26)15(10)8-28-18)11-2-16(22(23,24)25)20(27)29-6-11/h2-4,6-9,13-14H,5H2,1H3,(H2,26,31)(H2,27,29)(H,28,32,34)/t13-,14+/m1/s1
InChIKeyKSFZNBCBKZRYLL-KGLIPLIRSA-N
XLogP3.35
TPSA137.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-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-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 139468657) is trans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-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-6-[6-amino-5-(trifluoromethyl)-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-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4cnc(N)c(C(F)(F)F)c4)nc(N)c3cn2)cn1.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is KSFZNBCBKZRYLL-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H19F3N8O/c1-33-9-12(7-30-33)13-5-14(13)21(34)32-18-4-10-3-17(31-19(26)15(10)8-28-18)11-2-16(22(23,24)25)20(27)29-6-11/h2-4,6-9,13-14H,5H2,1H3,(H2,26,31)(H2,27,29)(H,28,32,34)/t13-,14+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 468.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 139468657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).