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

C18H19F5N8O — CID 122181641

IUPAC5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-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(F)(F)F)n1
InChIInChI=1S/C18H19F5N8O/c1-30-8-11(14(29-30)18(21,22)23)27-16(32)9-7-25-31-6-4-12(28-15(9)31)26-10-3-2-5-17(19,20)13(10)24/h4,6-8,10,13H,2-3,5,24H2,1H3,(H,26,28)(H,27,32)/t10-,13-/m1/s1
InChIKeyPZUSQKUPRNJJHZ-ZWNOBZJWSA-N
MW458.40 g/mol
LogP2.66
Rot. Bonds4

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

5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122181641) has the molecular formula C18H19F5N8O and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122181641
Molecular FormulaC18H19F5N8O
Molecular Weight458.40 g/mol
Exact Mass458.16
IUPAC Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-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(F)(F)F)n1
InChIInChI=1S/C18H19F5N8O/c1-30-8-11(14(29-30)18(21,22)23)27-16(32)9-7-25-31-6-4-12(28-15(9)31)26-10-3-2-5-17(19,20)13(10)24/h4,6-8,10,13H,2-3,5,24H2,1H3,(H,26,28)(H,27,32)/t10-,13-/m1/s1
InChIKeyPZUSQKUPRNJJHZ-ZWNOBZJWSA-N
XLogP2.66
TPSA115.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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5-{[(1r,2s)-2-Aminocyclohexyl]amino}-N-[1-Methyl-3-(Trifluoromethyl)-1h-Pyrazol-4-Yl]pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 122181630
US10155765, Example 31
CID 121493987
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181629
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181631
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181640
5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181643
5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181645
5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181674
5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181675
5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181676

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122181641) is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-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(F)(F)F)n1.
What is the InChIKey of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PZUSQKUPRNJJHZ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C18H19F5N8O/c1-30-8-11(14(29-30)18(21,22)23)27-16(32)9-7-25-31-6-4-12(28-15(9)31)26-10-3-2-5-17(19,20)13(10)24/h4,6-8,10,13H,2-3,5,24H2,1H3,(H,26,28)(H,27,32)/t10-,13-/m1/s1.
What are the key properties of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122181641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).