N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H34ClF2N9O4 — CID 118522525

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1CC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C31H34ClF2N9O4/c1-35-30(46)24-4-2-10-41(24)16-19-7-12-40(13-8-19)26(44)18-42-17-23(38-29(45)22-15-37-43-11-3-9-36-28(22)43)27(39-42)21-14-20(32)5-6-25(21)47-31(33)34/h3,5-6,9,11,14-15,17,19,24,31H,2,4,7-8,10,12-13,16,18H2,1H3,(H,35,46)(H,38,45)/t24-/m0/s1
InChIKeyQRXNZETVSKJUEG-DEOSSOPVSA-N
MW670.12 g/mol
LogP3.55
Rot. Bonds10

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522525) has the molecular formula C31H34ClF2N9O4 and a molecular weight of 670.12 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-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-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522525
Molecular FormulaC31H34ClF2N9O4
Molecular Weight670.12 g/mol
Exact Mass669.24
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1CC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C31H34ClF2N9O4/c1-35-30(46)24-4-2-10-41(24)16-19-7-12-40(13-8-19)26(44)18-42-17-23(38-29(45)22-15-37-43-11-3-9-36-28(22)43)27(39-42)21-14-20(32)5-6-25(21)47-31(33)34/h3,5-6,9,11,14-15,17,19,24,31H,2,4,7-8,10,12-13,16,18H2,1H3,(H,35,46)(H,38,45)/t24-/m0/s1
InChIKeyQRXNZETVSKJUEG-DEOSSOPVSA-N
XLogP3.55
TPSA138.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.12
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-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-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-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-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522525) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-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-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-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-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNC(=O)[C@@H]1CCCN1CC1CCN(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-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QRXNZETVSKJUEG-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34ClF2N9O4/c1-35-30(46)24-4-2-10-41(24)16-19-7-12-40(13-8-19)26(44)18-42-17-23(38-29(45)22-15-37-43-11-3-9-36-28(22)43)27(39-42)21-14-20(32)5-6-25(21)47-31(33)34/h3,5-6,9,11,14-15,17,19,24,31H,2,4,7-8,10,12-13,16,18H2,1H3,(H,35,46)(H,38,45)/t24-/m0/s1.
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 670.12 g/mol, XLogP of 3.55, 10 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-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).