4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide

C25H24F3N5O3 — CID 155727331

IUPAC4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
SMILESCOc1cc(-c2cnn3cc(C4(NCC#N)CCC4)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C25H24F3N5O3/c1-35-20-9-14(10-21(36-24(27)28)22(20)23(34)32-18-11-17(18)26)16-12-31-33-13-15(3-4-19(16)33)25(5-2-6-25)30-8-7-29/h3-4,9-10,12-13,17-18,24,30H,2,5-6,8,11H2,1H3,(H,32,34)/t17-,18+/m0/s1
InChIKeyZTOGEUKXIGWYSN-ZWKOTPCHSA-N
MW499.49 g/mol
LogP3.94
Rot. Bonds9

About 4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide

4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide (PubChem CID 155727331) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide.

Molecular Properties

Compound Name4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
PubChem CID155727331
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
SMILESCOc1cc(-c2cnn3cc(C4(NCC#N)CCC4)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C25H24F3N5O3/c1-35-20-9-14(10-21(36-24(27)28)22(20)23(34)32-18-11-17(18)26)16-12-31-33-13-15(3-4-19(16)33)25(5-2-6-25)30-8-7-29/h3-4,9-10,12-13,17-18,24,30H,2,5-6,8,11H2,1H3,(H,32,34)/t17-,18+/m0/s1
InChIKeyZTOGEUKXIGWYSN-ZWKOTPCHSA-N
XLogP3.94
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide?
The IUPAC name of 4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide (CID 155727331) is 4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide.
What is the SMILES notation for 4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide?
The canonical SMILES for 4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide is COc1cc(-c2cnn3cc(C4(NCC#N)CCC4)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F.
What is the InChIKey of 4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide?
The InChIKey is ZTOGEUKXIGWYSN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-35-20-9-14(10-21(36-24(27)28)22(20)23(34)32-18-11-17(18)26)16-12-31-33-13-15(3-4-19(16)33)25(5-2-6-25)30-8-7-29/h3-4,9-10,12-13,17-18,24,30H,2,5-6,8,11H2,1H3,(H,32,34)/t17-,18+/m0/s1.
What are the key properties of 4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide?
4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide has a molecular weight of 499.49 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(cyanomethylamino)cyclobutyl]pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide is sourced from PubChem (CID 155727331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).