N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H34ClF2N9O3 — CID 118523164

IUPACN-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(=O)N1CCC(CN2CCC(n3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C30H34ClF2N9O3/c1-18(43)40-13-5-19(6-14-40)16-39-11-7-21(8-12-39)42-17-23(26(37-42)22-15-20(31)3-4-24(22)45-30(32)33)36-29(44)25-27(34)38-41-10-2-9-35-28(25)41/h2-4,9-10,15,17,19,21,30H,5-8,11-14,16H2,1H3,(H2,34,38)(H,36,44)
InChIKeyVCGGAOKSAYJBFQ-UHFFFAOYSA-N
MW642.11 g/mol
LogP4.58
Rot. Bonds8

About N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118523164) has the molecular formula C30H34ClF2N9O3 and a molecular weight of 642.11 g/mol. Its IUPAC name is N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118523164
Molecular FormulaC30H34ClF2N9O3
Molecular Weight642.11 g/mol
Exact Mass641.24
IUPAC NameN-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(=O)N1CCC(CN2CCC(n3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C30H34ClF2N9O3/c1-18(43)40-13-5-19(6-14-40)16-39-11-7-21(8-12-39)42-17-23(26(37-42)22-15-20(31)3-4-24(22)45-30(32)33)36-29(44)25-27(34)38-41-10-2-9-35-28(25)41/h2-4,9-10,15,17,19,21,30H,5-8,11-14,16H2,1H3,(H2,34,38)(H,36,44)
InChIKeyVCGGAOKSAYJBFQ-UHFFFAOYSA-N
XLogP4.58
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.11
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118523164) is N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(=O)N1CCC(CN2CCC(n3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1.
What is the InChIKey of N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VCGGAOKSAYJBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N9O3/c1-18(43)40-13-5-19(6-14-40)16-39-11-7-21(8-12-39)42-17-23(26(37-42)22-15-20(31)3-4-24(22)45-30(32)33)36-29(44)25-27(34)38-41-10-2-9-35-28(25)41/h2-4,9-10,15,17,19,21,30H,5-8,11-14,16H2,1H3,(H2,34,38)(H,36,44).
What are the key properties of N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 642.11 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118523164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).