N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide

C21H26F3N5O — CID 118161780

IUPACN-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide
SMILESCC(=O)N(C)C1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C21H26F3N5O/c1-10(2)29-18(19-14-6-13(7-15(14)19)28(4)11(3)30)8-17(27-29)12-5-16(21(22,23)24)20(25)26-9-12/h5,8-10,13-15,19H,6-7H2,1-4H3,(H2,25,26)/t13?,14-,15+,19?
InChIKeyGOQRBRFEIREZQF-LVFIWVQCSA-N
MW421.47 g/mol
LogP4.10
Rot. Bonds4

About N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide

N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide (PubChem CID 118161780) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide
PubChem CID118161780
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC NameN-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide
SMILESCC(=O)N(C)C1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C21H26F3N5O/c1-10(2)29-18(19-14-6-13(7-15(14)19)28(4)11(3)30)8-17(27-29)12-5-16(21(22,23)24)20(25)26-9-12/h5,8-10,13-15,19H,6-7H2,1-4H3,(H2,25,26)/t13?,14-,15+,19?
InChIKeyGOQRBRFEIREZQF-LVFIWVQCSA-N
XLogP4.10
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide?
The IUPAC name of N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide (CID 118161780) is N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide.
What is the SMILES notation for N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide?
The canonical SMILES for N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide is CC(=O)N(C)C1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1.
What is the InChIKey of N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide?
The InChIKey is GOQRBRFEIREZQF-LVFIWVQCSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-10(2)29-18(19-14-6-13(7-15(14)19)28(4)11(3)30)8-17(27-29)12-5-16(21(22,23)24)20(25)26-9-12/h5,8-10,13-15,19H,6-7H2,1-4H3,(H2,25,26)/t13?,14-,15+,19?.
What are the key properties of N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide?
N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide has a molecular weight of 421.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide is sourced from PubChem (CID 118161780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).