trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide

C21H19F2N5O — CID 142487121

IUPACtrans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-n2cc3cc(N4CC5(CC5)C4)cnc3n2)c1)[C@H]1C[C@@H]1F
InChIInChI=1S/C21H19F2N5O/c22-16-2-1-13(25-20(29)15-7-17(15)23)6-18(16)28-9-12-5-14(8-24-19(12)26-28)27-10-21(11-27)3-4-21/h1-2,5-6,8-9,15,17H,3-4,7,10-11H2,(H,25,29)/t15-,17-/m0/s1
InChIKeyYNADBLNVLKXQGN-RDJZCZTQSA-N
MW395.41 g/mol
LogP3.46
Rot. Bonds4

About trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide

trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 142487121) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID142487121
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Nametrans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-n2cc3cc(N4CC5(CC5)C4)cnc3n2)c1)[C@H]1C[C@@H]1F
InChIInChI=1S/C21H19F2N5O/c22-16-2-1-13(25-20(29)15-7-17(15)23)6-18(16)28-9-12-5-14(8-24-19(12)26-28)27-10-21(11-27)3-4-21/h1-2,5-6,8-9,15,17H,3-4,7,10-11H2,(H,25,29)/t15-,17-/m0/s1
InChIKeyYNADBLNVLKXQGN-RDJZCZTQSA-N
XLogP3.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide (CID 142487121) is trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide is O=C(Nc1ccc(F)c(-n2cc3cc(N4CC5(CC5)C4)cnc3n2)c1)[C@H]1C[C@@H]1F.
What is the InChIKey of trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is YNADBLNVLKXQGN-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H19F2N5O/c22-16-2-1-13(25-20(29)15-7-17(15)23)6-18(16)28-9-12-5-14(8-24-19(12)26-28)27-10-21(11-27)3-4-21/h1-2,5-6,8-9,15,17H,3-4,7,10-11H2,(H,25,29)/t15-,17-/m0/s1.
What are the key properties of trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide?
trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 142487121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).