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

C26H28ClF2N9O3 — CID 118522820

IUPAC2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(ethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCNC1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C26H28ClF2N9O3/c1-2-31-16-6-10-36(11-7-16)20(39)14-37-13-18(22(34-37)17-12-15(27)4-5-19(17)41-26(28)29)33-25(40)21-23(30)35-38-9-3-8-32-24(21)38/h3-5,8-9,12-13,16,26,31H,2,6-7,10-11,14H2,1H3,(H2,30,35)(H,33,40)
InChIKeyDXGMTPGHDXAEJZ-UHFFFAOYSA-N
MW588.02 g/mol
LogP3.28
Rot. Bonds9

About 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(ethylamino)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-(ethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522820) has the molecular formula C26H28ClF2N9O3 and a molecular weight of 588.02 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(ethylamino)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-(ethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522820
Molecular FormulaC26H28ClF2N9O3
Molecular Weight588.02 g/mol
Exact Mass587.20
IUPAC Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(ethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCNC1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C26H28ClF2N9O3/c1-2-31-16-6-10-36(11-7-16)20(39)14-37-13-18(22(34-37)17-12-15(27)4-5-19(17)41-26(28)29)33-25(40)21-23(30)35-38-9-3-8-32-24(21)38/h3-5,8-9,12-13,16,26,31H,2,6-7,10-11,14H2,1H3,(H2,30,35)(H,33,40)
InChIKeyDXGMTPGHDXAEJZ-UHFFFAOYSA-N
XLogP3.28
TPSA144.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.02
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(ethylamino)piperidin-1-yl]-2-oxoethyl]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-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(ethylamino)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-(ethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522820) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(ethylamino)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-(ethylamino)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-(ethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCNC1CCN(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-(ethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DXGMTPGHDXAEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N9O3/c1-2-31-16-6-10-36(11-7-16)20(39)14-37-13-18(22(34-37)17-12-15(27)4-5-19(17)41-26(28)29)33-25(40)21-23(30)35-38-9-3-8-32-24(21)38/h3-5,8-9,12-13,16,26,31H,2,6-7,10-11,14H2,1H3,(H2,30,35)(H,33,40).
What are the key properties of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(ethylamino)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-(ethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 588.02 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(ethylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).