2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H26ClF2N9O3 — CID 118522844

IUPAC2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C[C@H](C)N1
InChIInChI=1S/C25H26ClF2N9O3/c1-13-9-35(10-14(2)31-13)19(38)12-36-11-17(21(33-36)16-8-15(26)4-5-18(16)40-25(27)28)32-24(39)20-22(29)34-37-7-3-6-30-23(20)37/h3-8,11,13-14,25,31H,9-10,12H2,1-2H3,(H2,29,34)(H,32,39)/t13-,14+
InChIKeyCIMLZNHRNPZSLB-OKILXGFUSA-N
MW573.99 g/mol
LogP2.89
Rot. Bonds7

About 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522844) has the molecular formula C25H26ClF2N9O3 and a molecular weight of 573.99 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522844
Molecular FormulaC25H26ClF2N9O3
Molecular Weight573.99 g/mol
Exact Mass573.18
IUPAC Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C[C@H](C)N1
InChIInChI=1S/C25H26ClF2N9O3/c1-13-9-35(10-14(2)31-13)19(38)12-36-11-17(21(33-36)16-8-15(26)4-5-18(16)40-25(27)28)32-24(39)20-22(29)34-37-7-3-6-30-23(20)37/h3-8,11,13-14,25,31H,9-10,12H2,1-2H3,(H2,29,34)(H,32,39)/t13-,14+
InChIKeyCIMLZNHRNPZSLB-OKILXGFUSA-N
XLogP2.89
TPSA144.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.99
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522844) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H]1CN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C[C@H](C)N1.
What is the InChIKey of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CIMLZNHRNPZSLB-OKILXGFUSA-N. The full InChI is InChI=1S/C25H26ClF2N9O3/c1-13-9-35(10-14(2)31-13)19(38)12-36-11-17(21(33-36)16-8-15(26)4-5-18(16)40-25(27)28)32-24(39)20-22(29)34-37-7-3-6-30-23(20)37/h3-8,11,13-14,25,31H,9-10,12H2,1-2H3,(H2,29,34)(H,32,39)/t13-,14+.
What are the key properties of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 573.99 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).