N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H26F3N5O2 — CID 155883817

IUPACN-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)N[C@@H]2CCCC[C@H]2N)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H26F3N5O2/c1-11-15(19(30)27-14-10-6-5-9-13(14)25)20(31)29-18(26-11)16(12-7-3-2-4-8-12)17(28-29)21(22,23)24/h2-4,7-8,13-14,16-18,26,28H,5-6,9-10,25H2,1H3,(H,27,30)/t13-,14-,16?,17?,18?/m1/s1
InChIKeyPOPRRAYNGHXAIR-QIPYMLEKSA-N
MW437.47 g/mol
LogP1.64
Rot. Bonds3

About N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883817) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883817
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC NameN-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)N[C@@H]2CCCC[C@H]2N)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H26F3N5O2/c1-11-15(19(30)27-14-10-6-5-9-13(14)25)20(31)29-18(26-11)16(12-7-3-2-4-8-12)17(28-29)21(22,23)24/h2-4,7-8,13-14,16-18,26,28H,5-6,9-10,25H2,1H3,(H,27,30)/t13-,14-,16?,17?,18?/m1/s1
InChIKeyPOPRRAYNGHXAIR-QIPYMLEKSA-N
XLogP1.64
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883817) is N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)N[C@@H]2CCCC[C@H]2N)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is POPRRAYNGHXAIR-QIPYMLEKSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-11-15(19(30)27-14-10-6-5-9-13(14)25)20(31)29-18(26-11)16(12-7-3-2-4-8-12)17(28-29)21(22,23)24/h2-4,7-8,13-14,16-18,26,28H,5-6,9-10,25H2,1H3,(H,27,30)/t13-,14-,16?,17?,18?/m1/s1.
What are the key properties of N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 437.47 g/mol, XLogP of 1.64, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-aminocyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).