2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile

C26H25F3N4O3 — CID 167656907

IUPAC2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile
SMILESCOc1cc(-c2cnn3cc(C4(NCC#N)CCC4)ccc23)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F
InChIInChI=1S/C26H25F3N4O3/c1-35-22-11-15(12-23(36-25(28)29)24(22)21(34)10-16-9-19(16)27)18-13-32-33-14-17(3-4-20(18)33)26(5-2-6-26)31-8-7-30/h3-4,11-14,16,19,25,31H,2,5-6,8-10H2,1H3/t16-,19-/m0/s1
InChIKeyRJWPDDRWHKYFGC-LPHOPBHVSA-N
MW498.51 g/mol
LogP5.03
Rot. Bonds10

About 2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile

2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile (PubChem CID 167656907) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile
PubChem CID167656907
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile
SMILESCOc1cc(-c2cnn3cc(C4(NCC#N)CCC4)ccc23)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F
InChIInChI=1S/C26H25F3N4O3/c1-35-22-11-15(12-23(36-25(28)29)24(22)21(34)10-16-9-19(16)27)18-13-32-33-14-17(3-4-20(18)33)26(5-2-6-26)31-8-7-30/h3-4,11-14,16,19,25,31H,2,5-6,8-10H2,1H3/t16-,19-/m0/s1
InChIKeyRJWPDDRWHKYFGC-LPHOPBHVSA-N
XLogP5.03
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
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 2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile?
The IUPAC name of 2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile (CID 167656907) is 2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile?
The canonical SMILES for 2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile is COc1cc(-c2cnn3cc(C4(NCC#N)CCC4)ccc23)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F.
What is the InChIKey of 2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile?
The InChIKey is RJWPDDRWHKYFGC-LPHOPBHVSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-35-22-11-15(12-23(36-25(28)29)24(22)21(34)10-16-9-19(16)27)18-13-32-33-14-17(3-4-20(18)33)26(5-2-6-26)31-8-7-30/h3-4,11-14,16,19,25,31H,2,5-6,8-10H2,1H3/t16-,19-/m0/s1.
What are the key properties of 2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile?
2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile has a molecular weight of 498.51 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutyl]amino]acetonitrile is sourced from PubChem (CID 167656907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).