N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)propan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C34H35ClF2N8O4 — CID 118522880

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)propan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(OCC(C)NC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1
InChIInChI=1S/C34H35ClF2N8O4/c1-21-4-7-25(8-5-21)48-20-22(2)40-24-10-14-43(15-11-24)30(46)19-44-18-28(41-33(47)27-17-39-45-13-3-12-38-32(27)45)31(42-44)26-16-23(35)6-9-29(26)49-34(36)37/h3-9,12-13,16-18,22,24,34,40H,10-11,14-15,19-20H2,1-2H3,(H,41,47)
InChIKeyXSJFWQQDJFKBPK-UHFFFAOYSA-N
MW693.16 g/mol
LogP5.46
Rot. Bonds12

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)propan-2-ylamino]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-[1-(4-methylphenoxy)propan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522880) has the molecular formula C34H35ClF2N8O4 and a molecular weight of 693.16 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)propan-2-ylamino]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-[1-(4-methylphenoxy)propan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522880
Molecular FormulaC34H35ClF2N8O4
Molecular Weight693.16 g/mol
Exact Mass692.24
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)propan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(OCC(C)NC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1
InChIInChI=1S/C34H35ClF2N8O4/c1-21-4-7-25(8-5-21)48-20-22(2)40-24-10-14-43(15-11-24)30(46)19-44-18-28(41-33(47)27-17-39-45-13-3-12-38-32(27)45)31(42-44)26-16-23(35)6-9-29(26)49-34(36)37/h3-9,12-13,16-18,22,24,34,40H,10-11,14-15,19-20H2,1-2H3,(H,41,47)
InChIKeyXSJFWQQDJFKBPK-UHFFFAOYSA-N
XLogP5.46
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.16
LogP ≤ 55.46
H-Bond Donors ≤ 52
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-[1-(4-methylphenoxy)propan-2-ylamino]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-[1-(4-methylphenoxy)propan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522880) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)propan-2-ylamino]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-[1-(4-methylphenoxy)propan-2-ylamino]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-[1-(4-methylphenoxy)propan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(OCC(C)NC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)propan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XSJFWQQDJFKBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF2N8O4/c1-21-4-7-25(8-5-21)48-20-22(2)40-24-10-14-43(15-11-24)30(46)19-44-18-28(41-33(47)27-17-39-45-13-3-12-38-32(27)45)31(42-44)26-16-23(35)6-9-29(26)49-34(36)37/h3-9,12-13,16-18,22,24,34,40H,10-11,14-15,19-20H2,1-2H3,(H,41,47).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)propan-2-ylamino]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-[1-(4-methylphenoxy)propan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 693.16 g/mol, XLogP of 5.46, 12 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-[1-(4-methylphenoxy)propan-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).