N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C38H35ClF2N8O4 — CID 118522665

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C38H35ClF2N8O4/c1-24(25-7-5-10-29(19-25)52-28-8-3-2-4-9-28)44-27-13-17-47(18-14-27)34(50)23-48-22-32(45-37(51)31-21-43-49-16-6-15-42-36(31)49)35(46-48)30-20-26(39)11-12-33(30)53-38(40)41/h2-12,15-16,19-22,24,27,38,44H,13-14,17-18,23H2,1H3,(H,45,51)
InChIKeyAJCSKINJFXWKCQ-UHFFFAOYSA-N
MW741.20 g/mol
LogP7.23
Rot. Bonds12

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522665) has the molecular formula C38H35ClF2N8O4 and a molecular weight of 741.20 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522665
Molecular FormulaC38H35ClF2N8O4
Molecular Weight741.20 g/mol
Exact Mass740.24
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C38H35ClF2N8O4/c1-24(25-7-5-10-29(19-25)52-28-8-3-2-4-9-28)44-27-13-17-47(18-14-27)34(50)23-48-22-32(45-37(51)31-21-43-49-16-6-15-42-36(31)49)35(46-48)30-20-26(39)11-12-33(30)53-38(40)41/h2-12,15-16,19-22,24,27,38,44H,13-14,17-18,23H2,1H3,(H,45,51)
InChIKeyAJCSKINJFXWKCQ-UHFFFAOYSA-N
XLogP7.23
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.20
LogP ≤ 57.23
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-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522665) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]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-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AJCSKINJFXWKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClF2N8O4/c1-24(25-7-5-10-29(19-25)52-28-8-3-2-4-9-28)44-27-13-17-47(18-14-27)34(50)23-48-22-32(45-37(51)31-21-43-49-16-6-15-42-36(31)49)35(46-48)30-20-26(39)11-12-33(30)53-38(40)41/h2-12,15-16,19-22,24,27,38,44H,13-14,17-18,23H2,1H3,(H,45,51).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 741.20 g/mol, XLogP of 7.23, 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-oxo-2-[4-[1-(3-phenoxyphenyl)ethylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).