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

C29H31ClF2N8O4 — CID 118522422

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(N2CCOCC2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C29H31ClF2N8O4/c1-29(38-11-13-43-14-12-38)5-9-37(10-6-29)24(41)18-39-17-22(35-27(42)21-16-34-40-8-2-7-33-26(21)40)25(36-39)20-15-19(30)3-4-23(20)44-28(31)32/h2-4,7-8,15-17,28H,5-6,9-14,18H2,1H3,(H,35,42)
InChIKeyHOIAAWHLUFKQSB-UHFFFAOYSA-N
MW629.07 g/mol
LogP3.81
Rot. Bonds8

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-4-morpholin-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-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522422) has the molecular formula C29H31ClF2N8O4 and a molecular weight of 629.07 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-4-morpholin-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-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522422
Molecular FormulaC29H31ClF2N8O4
Molecular Weight629.07 g/mol
Exact Mass628.21
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(N2CCOCC2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C29H31ClF2N8O4/c1-29(38-11-13-43-14-12-38)5-9-37(10-6-29)24(41)18-39-17-22(35-27(42)21-16-34-40-8-2-7-33-26(21)40)25(36-39)20-15-19(30)3-4-23(20)44-28(31)32/h2-4,7-8,15-17,28H,5-6,9-14,18H2,1H3,(H,35,42)
InChIKeyHOIAAWHLUFKQSB-UHFFFAOYSA-N
XLogP3.81
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.07
LogP ≤ 53.81
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-methyl-4-morpholin-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-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522422) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-4-morpholin-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-methyl-4-morpholin-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-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(N2CCOCC2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HOIAAWHLUFKQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N8O4/c1-29(38-11-13-43-14-12-38)5-9-37(10-6-29)24(41)18-39-17-22(35-27(42)21-16-34-40-8-2-7-33-26(21)40)25(36-39)20-15-19(30)3-4-23(20)44-28(31)32/h2-4,7-8,15-17,28H,5-6,9-14,18H2,1H3,(H,35,42).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-4-morpholin-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-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 629.07 g/mol, XLogP of 3.81, 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-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).