N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H25ClF2N8O4 — CID 118522677

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(O)(c3ccncc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C29H25ClF2N8O4/c30-19-2-3-23(44-28(31)32)20(14-19)25-22(36-27(42)21-15-35-40-11-1-8-34-26(21)40)16-39(37-25)17-24(41)38-12-6-29(43,7-13-38)18-4-9-33-10-5-18/h1-5,8-11,14-16,28,43H,6-7,12-13,17H2,(H,36,42)
InChIKeyLBVSGABQYDBVGU-UHFFFAOYSA-N
MW623.02 g/mol
LogP4.01
Rot. Bonds8

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522677) has the molecular formula C29H25ClF2N8O4 and a molecular weight of 623.02 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-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-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522677
Molecular FormulaC29H25ClF2N8O4
Molecular Weight623.02 g/mol
Exact Mass622.17
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(O)(c3ccncc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C29H25ClF2N8O4/c30-19-2-3-23(44-28(31)32)20(14-19)25-22(36-27(42)21-15-35-40-11-1-8-34-26(21)40)16-39(37-25)17-24(41)38-12-6-29(43,7-13-38)18-4-9-33-10-5-18/h1-5,8-11,14-16,28,43H,6-7,12-13,17H2,(H,36,42)
InChIKeyLBVSGABQYDBVGU-UHFFFAOYSA-N
XLogP4.01
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.02
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-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-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522677) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-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-hydroxy-4-pyridin-4-ylpiperidin-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-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCC(O)(c3ccncc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LBVSGABQYDBVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N8O4/c30-19-2-3-23(44-28(31)32)20(14-19)25-22(36-27(42)21-15-35-40-11-1-8-34-26(21)40)16-39(37-25)17-24(41)38-12-6-29(43,7-13-38)18-4-9-33-10-5-18/h1-5,8-11,14-16,28,43H,6-7,12-13,17H2,(H,36,42).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 623.02 g/mol, XLogP of 4.01, 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-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).