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

C30H34ClF2N9O3 — CID 118522704

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C30H34ClF2N9O3/c1-38-11-13-39(14-12-38)17-20-5-9-40(10-6-20)26(43)19-41-18-24(36-29(44)23-16-35-42-8-2-7-34-28(23)42)27(37-41)22-15-21(31)3-4-25(22)45-30(32)33/h2-4,7-8,15-16,18,20,30H,5-6,9-14,17,19H2,1H3,(H,36,44)
InChIKeyJBXGQBZSJKPHON-UHFFFAOYSA-N
MW642.11 g/mol
LogP3.59
Rot. Bonds9

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522704) has the molecular formula C30H34ClF2N9O3 and a molecular weight of 642.11 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522704
Molecular FormulaC30H34ClF2N9O3
Molecular Weight642.11 g/mol
Exact Mass641.24
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C30H34ClF2N9O3/c1-38-11-13-39(14-12-38)17-20-5-9-40(10-6-20)26(43)19-41-18-24(36-29(44)23-16-35-42-8-2-7-34-28(23)42)27(37-41)22-15-21(31)3-4-25(22)45-30(32)33/h2-4,7-8,15-16,18,20,30H,5-6,9-14,17,19H2,1H3,(H,36,44)
InChIKeyJBXGQBZSJKPHON-UHFFFAOYSA-N
XLogP3.59
TPSA113.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.11
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522704) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(CC2CCN(C(=O)Cn3cc(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-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JBXGQBZSJKPHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N9O3/c1-38-11-13-39(14-12-38)17-20-5-9-40(10-6-20)26(43)19-41-18-24(36-29(44)23-16-35-42-8-2-7-34-28(23)42)27(37-41)22-15-21(31)3-4-25(22)45-30(32)33/h2-4,7-8,15-16,18,20,30H,5-6,9-14,17,19H2,1H3,(H,36,44).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 642.11 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).