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

C28H28ClF2N9O4 — CID 118522446

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CCN1
InChIInChI=1S/C28H28ClF2N9O4/c29-17-2-3-22(44-28(30)31)19(12-17)25-21(35-27(43)20-13-34-40-8-1-6-33-26(20)40)14-39(36-25)16-24(42)37-9-4-18(5-10-37)38-11-7-32-23(41)15-38/h1-3,6,8,12-14,18,28H,4-5,7,9-11,15-16H2,(H,32,41)(H,35,43)
InChIKeyWCJGQJHZHPLDDJ-UHFFFAOYSA-N
MW628.04 g/mol
LogP2.52
Rot. Bonds8

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522446) has the molecular formula C28H28ClF2N9O4 and a molecular weight of 628.04 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522446
Molecular FormulaC28H28ClF2N9O4
Molecular Weight628.04 g/mol
Exact Mass627.19
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CCN1
InChIInChI=1S/C28H28ClF2N9O4/c29-17-2-3-22(44-28(30)31)19(12-17)25-21(35-27(43)20-13-34-40-8-1-6-33-26(20)40)14-39(36-25)16-24(42)37-9-4-18(5-10-37)38-11-7-32-23(41)15-38/h1-3,6,8,12-14,18,28H,4-5,7,9-11,15-16H2,(H,32,41)(H,35,43)
InChIKeyWCJGQJHZHPLDDJ-UHFFFAOYSA-N
XLogP2.52
TPSA138.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.04
LogP ≤ 52.52
H-Bond Donors ≤ 52
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-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522446) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]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-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CCN1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WCJGQJHZHPLDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N9O4/c29-17-2-3-22(44-28(30)31)19(12-17)25-21(35-27(43)20-13-34-40-8-1-6-33-26(20)40)14-39(36-25)16-24(42)37-9-4-18(5-10-37)38-11-7-32-23(41)15-38/h1-3,6,8,12-14,18,28H,4-5,7,9-11,15-16H2,(H,32,41)(H,35,43).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 628.04 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 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-oxo-2-[4-(3-oxopiperazin-1-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).