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

C35H37ClF2N8O4 — CID 118522935

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Oc1ccc(CN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1
InChIInChI=1S/C35H37ClF2N8O4/c1-22(2)49-26-8-5-23(6-9-26)19-43(3)25-11-15-44(16-12-25)31(47)21-45-20-29(41-34(48)28-18-40-46-14-4-13-39-33(28)46)32(42-45)27-17-24(36)7-10-30(27)50-35(37)38/h4-10,13-14,17-18,20,22,25,35H,11-12,15-16,19,21H2,1-3H3,(H,41,48)
InChIKeyFHTPSUPAAYPROW-UHFFFAOYSA-N
MW707.18 g/mol
LogP6.01
Rot. Bonds12

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]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-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522935) has the molecular formula C35H37ClF2N8O4 and a molecular weight of 707.18 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]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-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522935
Molecular FormulaC35H37ClF2N8O4
Molecular Weight707.18 g/mol
Exact Mass706.26
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Oc1ccc(CN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1
InChIInChI=1S/C35H37ClF2N8O4/c1-22(2)49-26-8-5-23(6-9-26)19-43(3)25-11-15-44(16-12-25)31(47)21-45-20-29(41-34(48)28-18-40-46-14-4-13-39-33(28)46)32(42-45)27-17-24(36)7-10-30(27)50-35(37)38/h4-10,13-14,17-18,20,22,25,35H,11-12,15-16,19,21H2,1-3H3,(H,41,48)
InChIKeyFHTPSUPAAYPROW-UHFFFAOYSA-N
XLogP6.01
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 56.01
H-Bond Donors ≤ 51
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-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]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-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522935) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]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-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]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-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Oc1ccc(CN(C)C2CCN(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-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FHTPSUPAAYPROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF2N8O4/c1-22(2)49-26-8-5-23(6-9-26)19-43(3)25-11-15-44(16-12-25)31(47)21-45-20-29(41-34(48)28-18-40-46-14-4-13-39-33(28)46)32(42-45)27-17-24(36)7-10-30(27)50-35(37)38/h4-10,13-14,17-18,20,22,25,35H,11-12,15-16,19,21H2,1-3H3,(H,41,48).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]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-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 707.18 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 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-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).