(3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C24H22F3N5O — CID 90412009

IUPAC(3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)c1-c1ncccn1
InChIInChI=1S/C24H22F3N5O/c1-14-4-2-5-17(21(14)22-28-10-3-11-29-22)23(33)32-16-7-8-19(32)18(12-16)31-20-9-6-15(13-30-20)24(25,26)27/h2-6,9-11,13,16,18-19H,7-8,12H2,1H3,(H,30,31)/t16-,18-,19+/m1/s1
InChIKeyUIRJGHUCGGNTCZ-QRQLOZEOSA-N
MW453.47 g/mol
LogP4.72
Rot. Bonds4

About (3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412009) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is (3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412009
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name(3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)c1-c1ncccn1
InChIInChI=1S/C24H22F3N5O/c1-14-4-2-5-17(21(14)22-28-10-3-11-29-22)23(33)32-16-7-8-19(32)18(12-16)31-20-9-6-15(13-30-20)24(25,26)27/h2-6,9-11,13,16,18-19H,7-8,12H2,1H3,(H,30,31)/t16-,18-,19+/m1/s1
InChIKeyUIRJGHUCGGNTCZ-QRQLOZEOSA-N
XLogP4.72
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412009) is (3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)c1-c1ncccn1.
What is the InChIKey of (3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is UIRJGHUCGGNTCZ-QRQLOZEOSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-14-4-2-5-17(21(14)22-28-10-3-11-29-22)23(33)32-16-7-8-19(32)18(12-16)31-20-9-6-15(13-30-20)24(25,26)27/h2-6,9-11,13,16,18-19H,7-8,12H2,1H3,(H,30,31)/t16-,18-,19+/m1/s1.
What are the key properties of (3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 453.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).