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

C29H32ClF2N9O4 — CID 118522474

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCN(CCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C29H32ClF2N9O4/c30-20-2-3-24(45-29(31)32)21(16-20)26-23(35-28(43)22-17-34-41-5-1-4-33-27(22)41)18-40(36-26)19-25(42)39-10-8-37(9-11-39)6-7-38-12-14-44-15-13-38/h1-5,16-18,29H,6-15,19H2,(H,35,43)
InChIKeyOYRTYIYLJXBVQK-UHFFFAOYSA-N
MW644.08 g/mol
LogP2.58
Rot. Bonds10

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522474) has the molecular formula C29H32ClF2N9O4 and a molecular weight of 644.08 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-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-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522474
Molecular FormulaC29H32ClF2N9O4
Molecular Weight644.08 g/mol
Exact Mass643.22
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCN(CCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C29H32ClF2N9O4/c30-20-2-3-24(45-29(31)32)21(16-20)26-23(35-28(43)22-17-34-41-5-1-4-33-27(22)41)18-40(36-26)19-25(42)39-10-8-37(9-11-39)6-7-38-12-14-44-15-13-38/h1-5,16-18,29H,6-15,19H2,(H,35,43)
InChIKeyOYRTYIYLJXBVQK-UHFFFAOYSA-N
XLogP2.58
TPSA122.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.08
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-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-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522474) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-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-(2-morpholin-4-ylethyl)piperazin-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-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCN(CCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OYRTYIYLJXBVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N9O4/c30-20-2-3-24(45-29(31)32)21(16-20)26-23(35-28(43)22-17-34-41-5-1-4-33-27(22)41)18-40(36-26)19-25(42)39-10-8-37(9-11-39)6-7-38-12-14-44-15-13-38/h1-5,16-18,29H,6-15,19H2,(H,35,43).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 644.08 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).