N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H22F2N8O3 — CID 135379130

IUPACN-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc([C@@H]3C[C@H]3C#N)ccc2OC(F)F)n1
InChIInChI=1S/C25H22F2N8O3/c1-33(2)21(36)13-34-12-19(31-24(37)18-11-30-35-7-3-6-29-23(18)35)22(32-34)17-8-14(16-9-15(16)10-28)4-5-20(17)38-25(26)27/h3-8,11-12,15-16,25H,9,13H2,1-2H3,(H,31,37)/t15-,16-/m0/s1
InChIKeyINLBJLWIABKOJJ-HOTGVXAUSA-N
MW520.50 g/mol
LogP3.16
Rot. Bonds8

About N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135379130) has the molecular formula C25H22F2N8O3 and a molecular weight of 520.50 g/mol. Its IUPAC name is N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135379130
Molecular FormulaC25H22F2N8O3
Molecular Weight520.50 g/mol
Exact Mass520.18
IUPAC NameN-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc([C@@H]3C[C@H]3C#N)ccc2OC(F)F)n1
InChIInChI=1S/C25H22F2N8O3/c1-33(2)21(36)13-34-12-19(31-24(37)18-11-30-35-7-3-6-29-23(18)35)22(32-34)17-8-14(16-9-15(16)10-28)4-5-20(17)38-25(26)27/h3-8,11-12,15-16,25H,9,13H2,1-2H3,(H,31,37)/t15-,16-/m0/s1
InChIKeyINLBJLWIABKOJJ-HOTGVXAUSA-N
XLogP3.16
TPSA130.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135379130) is N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc([C@@H]3C[C@H]3C#N)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is INLBJLWIABKOJJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H22F2N8O3/c1-33(2)21(36)13-34-12-19(31-24(37)18-11-30-35-7-3-6-29-23(18)35)22(32-34)17-8-14(16-9-15(16)10-28)4-5-20(17)38-25(26)27/h3-8,11-12,15-16,25H,9,13H2,1-2H3,(H,31,37)/t15-,16-/m0/s1.
What are the key properties of N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 520.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(1R,2R)-2-cyanocyclopropyl]-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135379130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).