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

C29H30ClF2N9O4 — CID 118522428

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C(=O)C1
InChIInChI=1S/C29H30ClF2N9O4/c1-37-11-12-40(25(43)16-37)19-5-9-38(10-6-19)24(42)17-39-15-22(35-28(44)21-14-34-41-8-2-7-33-27(21)41)26(36-39)20-13-18(30)3-4-23(20)45-29(31)32/h2-4,7-8,13-15,19,29H,5-6,9-12,16-17H2,1H3,(H,35,44)
InChIKeyGGHBPVBCXAYWDG-UHFFFAOYSA-N
MW642.07 g/mol
LogP2.86
Rot. Bonds8

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(4-methyl-2-oxopiperazin-1-yl)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-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522428) has the molecular formula C29H30ClF2N9O4 and a molecular weight of 642.07 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(4-methyl-2-oxopiperazin-1-yl)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-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522428
Molecular FormulaC29H30ClF2N9O4
Molecular Weight642.07 g/mol
Exact Mass641.21
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C(=O)C1
InChIInChI=1S/C29H30ClF2N9O4/c1-37-11-12-40(25(43)16-37)19-5-9-38(10-6-19)24(42)17-39-15-22(35-28(44)21-14-34-41-8-2-7-33-27(21)41)26(36-39)20-13-18(30)3-4-23(20)45-29(31)32/h2-4,7-8,13-15,19,29H,5-6,9-12,16-17H2,1H3,(H,35,44)
InChIKeyGGHBPVBCXAYWDG-UHFFFAOYSA-N
XLogP2.86
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.07
LogP ≤ 52.86
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-methyl-2-oxopiperazin-1-yl)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-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522428) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(4-methyl-2-oxopiperazin-1-yl)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-methyl-2-oxopiperazin-1-yl)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-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C(=O)C1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GGHBPVBCXAYWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N9O4/c1-37-11-12-40(25(43)16-37)19-5-9-38(10-6-19)24(42)17-39-15-22(35-28(44)21-14-34-41-8-2-7-33-27(21)41)26(36-39)20-13-18(30)3-4-23(20)45-29(31)32/h2-4,7-8,13-15,19,29H,5-6,9-12,16-17H2,1H3,(H,35,44).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(4-methyl-2-oxopiperazin-1-yl)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-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 642.07 g/mol, XLogP of 2.86, 8 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-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).