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

C29H30ClF2N9O4 — CID 118522399

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(piperazine-1-carbonyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(C(=O)N3CCNCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C29H30ClF2N9O4/c30-19-2-3-23(45-29(31)32)20(14-19)25-22(36-27(43)21-15-35-41-9-1-6-34-26(21)41)16-40(37-25)17-24(42)38-10-4-18(5-11-38)28(44)39-12-7-33-8-13-39/h1-3,6,9,14-16,18,29,33H,4-5,7-8,10-13,17H2,(H,36,43)
InChIKeyXEOYNKCLROMCDG-UHFFFAOYSA-N
MW642.07 g/mol
LogP2.77
Rot. Bonds8

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(piperazine-1-carbonyl)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-(piperazine-1-carbonyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522399) 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-oxo-2-[4-(piperazine-1-carbonyl)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-(piperazine-1-carbonyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522399
Molecular FormulaC29H30ClF2N9O4
Molecular Weight642.07 g/mol
Exact Mass641.21
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(piperazine-1-carbonyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(C(=O)N3CCNCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C29H30ClF2N9O4/c30-19-2-3-23(45-29(31)32)20(14-19)25-22(36-27(43)21-15-35-41-9-1-6-34-26(21)41)16-40(37-25)17-24(42)38-10-4-18(5-11-38)28(44)39-12-7-33-8-13-39/h1-3,6,9,14-16,18,29,33H,4-5,7-8,10-13,17H2,(H,36,43)
InChIKeyXEOYNKCLROMCDG-UHFFFAOYSA-N
XLogP2.77
TPSA138.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.07
LogP ≤ 52.77
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-(piperazine-1-carbonyl)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-(piperazine-1-carbonyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522399) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(piperazine-1-carbonyl)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-(piperazine-1-carbonyl)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-(piperazine-1-carbonyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCC(C(=O)N3CCNCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(piperazine-1-carbonyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XEOYNKCLROMCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N9O4/c30-19-2-3-23(45-29(31)32)20(14-19)25-22(36-27(43)21-15-35-41-9-1-6-34-26(21)41)16-40(37-25)17-24(42)38-10-4-18(5-11-38)28(44)39-12-7-33-8-13-39/h1-3,6,9,14-16,18,29,33H,4-5,7-8,10-13,17H2,(H,36,43).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(piperazine-1-carbonyl)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-(piperazine-1-carbonyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 642.07 g/mol, XLogP of 2.77, 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-(piperazine-1-carbonyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).