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

C25H22F3N3O3 — CID 167712173

IUPAC1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile
SMILESCOc1cc(-c2cnn3cc(C4(C#N)CCC4)ccc23)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F
InChIInChI=1S/C25H22F3N3O3/c1-33-21-9-14(10-22(34-24(27)28)23(21)20(32)8-15-7-18(15)26)17-11-30-31-12-16(3-4-19(17)31)25(13-29)5-2-6-25/h3-4,9-12,15,18,24H,2,5-8H2,1H3/t15-,18-/m0/s1
InChIKeyZZXLPMXZXVJMBL-YJBOKZPZSA-N
MW469.46 g/mol
LogP5.49
Rot. Bonds8

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

1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile (PubChem CID 167712173) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile
PubChem CID167712173
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile
SMILESCOc1cc(-c2cnn3cc(C4(C#N)CCC4)ccc23)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F
InChIInChI=1S/C25H22F3N3O3/c1-33-21-9-14(10-22(34-24(27)28)23(21)20(32)8-15-7-18(15)26)17-11-30-31-12-16(3-4-19(17)31)25(13-29)5-2-6-25/h3-4,9-12,15,18,24H,2,5-8H2,1H3/t15-,18-/m0/s1
InChIKeyZZXLPMXZXVJMBL-YJBOKZPZSA-N
XLogP5.49
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile (CID 167712173) is 1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile is COc1cc(-c2cnn3cc(C4(C#N)CCC4)ccc23)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F.
What is the InChIKey of 1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile?
The InChIKey is ZZXLPMXZXVJMBL-YJBOKZPZSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-33-21-9-14(10-22(34-24(27)28)23(21)20(32)8-15-7-18(15)26)17-11-30-31-12-16(3-4-19(17)31)25(13-29)5-2-6-25/h3-4,9-12,15,18,24H,2,5-8H2,1H3/t15-,18-/m0/s1.
What are the key properties of 1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile?
1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile has a molecular weight of 469.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(difluoromethoxy)-4-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 167712173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).