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

C27H23ClF2N8O3 — CID 118522714

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN(Cc1cccnc1)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C27H23ClF2N8O3/c1-2-36(14-17-5-3-8-31-12-17)23(39)16-37-15-21(34-26(40)20-13-33-38-10-4-9-32-25(20)38)24(35-37)19-11-18(28)6-7-22(19)41-27(29)30/h3-13,15,27H,2,14,16H2,1H3,(H,34,40)
InChIKeyYZOAWYJKBHMXJU-UHFFFAOYSA-N
MW580.98 g/mol
LogP4.54
Rot. Bonds10

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522714) has the molecular formula C27H23ClF2N8O3 and a molecular weight of 580.98 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522714
Molecular FormulaC27H23ClF2N8O3
Molecular Weight580.98 g/mol
Exact Mass580.15
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN(Cc1cccnc1)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C27H23ClF2N8O3/c1-2-36(14-17-5-3-8-31-12-17)23(39)16-37-15-21(34-26(40)20-13-33-38-10-4-9-32-25(20)38)24(35-37)19-11-18(28)6-7-22(19)41-27(29)30/h3-13,15,27H,2,14,16H2,1H3,(H,34,40)
InChIKeyYZOAWYJKBHMXJU-UHFFFAOYSA-N
XLogP4.54
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.98
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-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-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522714) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-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-[ethyl(pyridin-3-ylmethyl)amino]-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-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN(Cc1cccnc1)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YZOAWYJKBHMXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N8O3/c1-2-36(14-17-5-3-8-31-12-17)23(39)16-37-15-21(34-26(40)20-13-33-38-10-4-9-32-25(20)38)24(35-37)19-11-18(28)6-7-22(19)41-27(29)30/h3-13,15,27H,2,14,16H2,1H3,(H,34,40).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 580.98 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[ethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).