N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H29ClF2N8O3 — CID 118522598

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)cc2)CC1
InChIInChI=1S/C31H29ClF2N8O3/c1-39(2)21-10-14-40(15-11-21)30(44)19-4-7-22(8-5-19)42-18-25(37-29(43)24-17-36-41-13-3-12-35-28(24)41)27(38-42)23-16-20(32)6-9-26(23)45-31(33)34/h3-9,12-13,16-18,21,31H,10-11,14-15H2,1-2H3,(H,37,43)
InChIKeyCBFUIXBVJBIYSV-UHFFFAOYSA-N
MW635.08 g/mol
LogP5.26
Rot. Bonds8

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522598) has the molecular formula C31H29ClF2N8O3 and a molecular weight of 635.08 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522598
Molecular FormulaC31H29ClF2N8O3
Molecular Weight635.08 g/mol
Exact Mass634.20
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)cc2)CC1
InChIInChI=1S/C31H29ClF2N8O3/c1-39(2)21-10-14-40(15-11-21)30(44)19-4-7-22(8-5-19)42-18-25(37-29(43)24-17-36-41-13-3-12-35-28(24)41)27(38-42)23-16-20(32)6-9-26(23)45-31(33)34/h3-9,12-13,16-18,21,31H,10-11,14-15H2,1-2H3,(H,37,43)
InChIKeyCBFUIXBVJBIYSV-UHFFFAOYSA-N
XLogP5.26
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.08
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522598) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)cc2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CBFUIXBVJBIYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N8O3/c1-39(2)21-10-14-40(15-11-21)30(44)19-4-7-22(8-5-19)42-18-25(37-29(43)24-17-36-41-13-3-12-35-28(24)41)27(38-42)23-16-20(32)6-9-26(23)45-31(33)34/h3-9,12-13,16-18,21,31H,10-11,14-15H2,1-2H3,(H,37,43).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 635.08 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).