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

C28H32ClF2N9O3 — CID 118522388

IUPAC2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C28H32ClF2N9O3/c1-37(2)22(41)5-3-11-38-13-8-18(9-14-38)40-16-20(24(35-40)19-15-17(29)6-7-21(19)43-28(30)31)34-27(42)23-25(32)36-39-12-4-10-33-26(23)39/h4,6-7,10,12,15-16,18,28H,3,5,8-9,11,13-14H2,1-2H3,(H2,32,36)(H,34,42)
InChIKeyGCYXDKSMPIBYTR-UHFFFAOYSA-N
MW616.07 g/mol
LogP4.19
Rot. Bonds10

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522388) has the molecular formula C28H32ClF2N9O3 and a molecular weight of 616.07 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522388
Molecular FormulaC28H32ClF2N9O3
Molecular Weight616.07 g/mol
Exact Mass615.23
IUPAC Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C28H32ClF2N9O3/c1-37(2)22(41)5-3-11-38-13-8-18(9-14-38)40-16-20(24(35-40)19-15-17(29)6-7-21(19)43-28(30)31)34-27(42)23-25(32)36-39-12-4-10-33-26(23)39/h4,6-7,10,12,15-16,18,28H,3,5,8-9,11,13-14H2,1-2H3,(H2,32,36)(H,34,42)
InChIKeyGCYXDKSMPIBYTR-UHFFFAOYSA-N
XLogP4.19
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.07
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 144963071
2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522434
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135378802
1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one
CID 123139197
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522794
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522572
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140931663
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522642
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118531646
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155245700
N-[1-[2-(4-aminopiperidin-1-yl)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522497
ethyl 4-[4-[4-[[(2Z)-3-amino-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enoyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate
CID 144962806

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522388) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]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-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)CCCN1CCC(n2cc(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-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GCYXDKSMPIBYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N9O3/c1-37(2)22(41)5-3-11-38-13-8-18(9-14-38)40-16-20(24(35-40)19-15-17(29)6-7-21(19)43-28(30)31)34-27(42)23-25(32)36-39-12-4-10-33-26(23)39/h4,6-7,10,12,15-16,18,28H,3,5,8-9,11,13-14H2,1-2H3,(H2,32,36)(H,34,42).
What are the key properties of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 616.07 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 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-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).