5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

C25H33F3N10O4 — CID 134262608

IUPAC5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(n2cc(NC(=O)c3cnn4ccc(N[C@H]5CCCC[C@H]5N)nc34)c(C(N)=O)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N10O2.C2HF3O2/c1-31-9-4-5-14(12-31)33-13-18(20(30-33)21(25)34)28-23(35)15-11-26-32-10-8-19(29-22(15)32)27-17-7-3-2-6-16(17)24;3-2(4,5)1(6)7/h8,10-11,13-14,16-17H,2-7,9,12,24H2,1H3,(H2,25,34)(H,27,29)(H,28,35);(H,6,7)/t14?,16-,17+;/m1./s1
InChIKeyXKSALMPWKLIEIE-HKTRALOESA-N
MW594.60 g/mol
LogP1.86
Rot. Bonds6

About 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134262608) has the molecular formula C25H33F3N10O4 and a molecular weight of 594.60 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134262608
Molecular FormulaC25H33F3N10O4
Molecular Weight594.60 g/mol
Exact Mass594.26
IUPAC Name5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(n2cc(NC(=O)c3cnn4ccc(N[C@H]5CCCC[C@H]5N)nc34)c(C(N)=O)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N10O2.C2HF3O2/c1-31-9-4-5-14(12-31)33-13-18(20(30-33)21(25)34)28-23(35)15-11-26-32-10-8-19(29-22(15)32)27-17-7-3-2-6-16(17)24;3-2(4,5)1(6)7/h8,10-11,13-14,16-17H,2-7,9,12,24H2,1H3,(H2,25,34)(H,27,29)(H,28,35);(H,6,7)/t14?,16-,17+;/m1./s1
InChIKeyXKSALMPWKLIEIE-HKTRALOESA-N
XLogP1.86
TPSA198.79 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134262641
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263069
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122515235
5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134262594
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122540794
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122542279
N-[3-(difluoromethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-[[(1R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166733514
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methyl-3-pyrimidin-5-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181635
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181634
N-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155267268
tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
CID 140844566
tert-butyl N-[(1S,2R)-2-[[3-[[1-(2-amino-2-oxoethyl)-3-carbamoylpyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
CID 140844558

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 134262608) is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is CN1CCCC(n2cc(NC(=O)c3cnn4ccc(N[C@H]5CCCC[C@H]5N)nc34)c(C(N)=O)n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XKSALMPWKLIEIE-HKTRALOESA-N. The full InChI is InChI=1S/C23H32N10O2.C2HF3O2/c1-31-9-4-5-14(12-31)33-13-18(20(30-33)21(25)34)28-23(35)15-11-26-32-10-8-19(29-22(15)32)27-17-7-3-2-6-16(17)24;3-2(4,5)1(6)7/h8,10-11,13-14,16-17H,2-7,9,12,24H2,1H3,(H2,25,34)(H,27,29)(H,28,35);(H,6,7)/t14?,16-,17+;/m1./s1.
What are the key properties of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.60 g/mol, XLogP of 1.86, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134262608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).