5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H21F2N9O2 — CID 122540794

IUPAC5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc23)c(C(N)=O)n1
InChIInChI=1S/C18H21F2N9O2/c1-28-8-11(13(27-28)15(22)30)25-17(31)9-7-23-29-6-4-12(26-16(9)29)24-10-3-2-5-18(19,20)14(10)21/h4,6-8,10,14H,2-3,5,21H2,1H3,(H2,22,30)(H,24,26)(H,25,31)/t10-,14-/m1/s1
InChIKeyFEZFMDKBZLALJK-QMTHXVAHSA-N
MW433.42 g/mol
LogP0.74
Rot. Bonds5

About 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122540794) has the molecular formula C18H21F2N9O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122540794
Molecular FormulaC18H21F2N9O2
Molecular Weight433.42 g/mol
Exact Mass433.18
IUPAC Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc23)c(C(N)=O)n1
InChIInChI=1S/C18H21F2N9O2/c1-28-8-11(13(27-28)15(22)30)25-17(31)9-7-23-29-6-4-12(26-16(9)29)24-10-3-2-5-18(19,20)14(10)21/h4,6-8,10,14H,2-3,5,21H2,1H3,(H2,22,30)(H,24,26)(H,25,31)/t10-,14-/m1/s1
InChIKeyFEZFMDKBZLALJK-QMTHXVAHSA-N
XLogP0.74
TPSA158.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

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,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122515235
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-(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-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181634
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-[[(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
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
5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516636
5-(azepan-3-ylamino)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516502
5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122542280

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 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) is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc23)c(C(N)=O)n1.
What is the InChIKey of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FEZFMDKBZLALJK-QMTHXVAHSA-N. The full InChI is InChI=1S/C18H21F2N9O2/c1-28-8-11(13(27-28)15(22)30)25-17(31)9-7-23-29-6-4-12(26-16(9)29)24-10-3-2-5-18(19,20)14(10)21/h4,6-8,10,14H,2-3,5,21H2,1H3,(H2,22,30)(H,24,26)(H,25,31)/t10-,14-/m1/s1.
What are the key properties of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 433.42 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122540794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).