2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H34ClF2N9O3 — CID 118522434

IUPAC2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C33H34ClF2N9O3/c1-42(32(47)21-7-3-2-4-8-21)14-6-15-43-17-11-23(12-18-43)45-20-25(28(40-45)24-19-22(34)9-10-26(24)48-33(35)36)39-31(46)27-29(37)41-44-16-5-13-38-30(27)44/h2-5,7-10,13,16,19-20,23,33H,6,11-12,14-15,17-18H2,1H3,(H2,37,41)(H,39,46)
InChIKeySFBUNBMVYTYLGS-UHFFFAOYSA-N
MW678.14 g/mol
LogP5.48
Rot. Bonds11

About 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522434) has the molecular formula C33H34ClF2N9O3 and a molecular weight of 678.14 g/mol. Its IUPAC name is 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522434
Molecular FormulaC33H34ClF2N9O3
Molecular Weight678.14 g/mol
Exact Mass677.24
IUPAC Name2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C33H34ClF2N9O3/c1-42(32(47)21-7-3-2-4-8-21)14-6-15-43-17-11-23(12-18-43)45-20-25(28(40-45)24-19-22(34)9-10-26(24)48-33(35)36)39-31(46)27-29(37)41-44-16-5-13-38-30(27)44/h2-5,7-10,13,16,19-20,23,33H,6,11-12,14-15,17-18H2,1H3,(H2,37,41)(H,39,46)
InChIKeySFBUNBMVYTYLGS-UHFFFAOYSA-N
XLogP5.48
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.14
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]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 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522434) is 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C(=O)c1ccccc1.
What is the InChIKey of 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SFBUNBMVYTYLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF2N9O3/c1-42(32(47)21-7-3-2-4-8-21)14-6-15-43-17-11-23(12-18-43)45-20-25(28(40-45)24-19-22(34)9-10-26(24)48-33(35)36)39-31(46)27-29(37)41-44-16-5-13-38-30(27)44/h2-5,7-10,13,16,19-20,23,33H,6,11-12,14-15,17-18H2,1H3,(H2,37,41)(H,39,46).
What are the key properties of 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 678.14 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).