(1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C24H30F3N5O2Sn — CID 174050159

IUPAC(1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC[Sn](C)(C)c1nc(Nc2ccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C21H21F3N5O2.3CH3.Sn/c22-21(23,24)13-8-25-19(26-9-13)27-18-6-5-14(7-17(18)12-1-2-12)28-10-15-3-4-16(11-28)29(15)20(30)31;;;;/h5-8,12,15-16H,1-4,10-11H2,(H,30,31)(H,25,26,27);3*1H3;/t15-,16+;;;;
InChIKeyQREZWGFCGDYSCY-INHBEYBGSA-N
MW596.24 g/mol
LogP4.99
Rot. Bonds5

About (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174050159) has the molecular formula C24H30F3N5O2Sn and a molecular weight of 596.24 g/mol. Its IUPAC name is (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID174050159
Molecular FormulaC24H30F3N5O2Sn
Molecular Weight596.24 g/mol
Exact Mass597.14
IUPAC Name(1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC[Sn](C)(C)c1nc(Nc2ccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C21H21F3N5O2.3CH3.Sn/c22-21(23,24)13-8-25-19(26-9-13)27-18-6-5-14(7-17(18)12-1-2-12)28-10-15-3-4-16(11-28)29(15)20(30)31;;;;/h5-8,12,15-16H,1-4,10-11H2,(H,30,31)(H,25,26,27);3*1H3;/t15-,16+;;;;
InChIKeyQREZWGFCGDYSCY-INHBEYBGSA-N
XLogP4.99
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.24
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168888758
(1S,4S)-5-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174049954
(1R,4R)-5-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174144405
1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 174051739
N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 168889642
1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888526
4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170569837
4-[3-[[2-[2-cyclopropyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155283010
7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one
CID 168889170
2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one
CID 177204054
1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888819
tert-butyl 4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 168889172

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174050159) is (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is C[Sn](C)(C)c1nc(Nc2ccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)cc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is QREZWGFCGDYSCY-INHBEYBGSA-N. The full InChI is InChI=1S/C21H21F3N5O2.3CH3.Sn/c22-21(23,24)13-8-25-19(26-9-13)27-18-6-5-14(7-17(18)12-1-2-12)28-10-15-3-4-16(11-28)29(15)20(30)31;;;;/h5-8,12,15-16H,1-4,10-11H2,(H,30,31)(H,25,26,27);3*1H3;/t15-,16+;;;;.
What are the key properties of (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 596.24 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174050159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).