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

C27H30ClF2N9O4 — CID 118522393

IUPAC2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCO)C1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H30ClF2N9O4/c1-36(11-12-40)17-5-9-37(10-6-17)21(41)15-38-14-19(23(34-38)18-13-16(28)3-4-20(18)43-27(29)30)33-26(42)22-24(31)35-39-8-2-7-32-25(22)39/h2-4,7-8,13-14,17,27,40H,5-6,9-12,15H2,1H3,(H2,31,35)(H,33,42)
InChIKeyYXVLNEHUXCRXCG-UHFFFAOYSA-N
MW618.05 g/mol
LogP2.60
Rot. Bonds10

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522393) has the molecular formula C27H30ClF2N9O4 and a molecular weight of 618.05 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522393
Molecular FormulaC27H30ClF2N9O4
Molecular Weight618.05 g/mol
Exact Mass617.21
IUPAC Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCO)C1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H30ClF2N9O4/c1-36(11-12-40)17-5-9-37(10-6-17)21(41)15-38-14-19(23(34-38)18-13-16(28)3-4-20(18)43-27(29)30)33-26(42)22-24(31)35-39-8-2-7-32-25(22)39/h2-4,7-8,13-14,17,27,40H,5-6,9-12,15H2,1H3,(H2,31,35)(H,33,42)
InChIKeyYXVLNEHUXCRXCG-UHFFFAOYSA-N
XLogP2.60
TPSA156.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.05
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522393) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCO)C1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YXVLNEHUXCRXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N9O4/c1-36(11-12-40)17-5-9-37(10-6-17)21(41)15-38-14-19(23(34-38)18-13-16(28)3-4-20(18)43-27(29)30)33-26(42)22-24(31)35-39-8-2-7-32-25(22)39/h2-4,7-8,13-14,17,27,40H,5-6,9-12,15H2,1H3,(H2,31,35)(H,33,42).
What are the key properties of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 618.05 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).