N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C22H24F3N5O2S — CID 145444334

IUPACN-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C5CC5)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C22H24F3N5O2S/c1-33(31,32)15-6-7-16-17(10-26-19(16)9-15)20-18(22(23,24)25)11-27-21(29-20)28-13-3-2-8-30(12-13)14-4-5-14/h6-7,9-11,13-14,26H,2-5,8,12H2,1H3,(H,27,28,29)/t13-/m0/s1
InChIKeyNWLLJGVSVSXYSN-ZDUSSCGKSA-N
MW479.53 g/mol
LogP4.09
Rot. Bonds5

About N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 145444334) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID145444334
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC NameN-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C5CC5)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C22H24F3N5O2S/c1-33(31,32)15-6-7-16-17(10-26-19(16)9-15)20-18(22(23,24)25)11-27-21(29-20)28-13-3-2-8-30(12-13)14-4-5-14/h6-7,9-11,13-14,26H,2-5,8,12H2,1H3,(H,27,28,29)/t13-/m0/s1
InChIKeyNWLLJGVSVSXYSN-ZDUSSCGKSA-N
XLogP4.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 156631275
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751812
7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 145444136
4-(6-methylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444157
N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 154940270
4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162667027
(R)-6-Methyl-3-(4-(methylsulfonyl)phenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 118720613
N-(cyclopropylmethyl)-4-[7-[(dimethylamino)methyl]-2-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 145949251
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162673339
2-(6-(2-fluorophenyl)pyridin-3-yl)-6-(methylsulfonyl)-1H-benzo[d]imidazole
CID 44465737
2-[5-(2-Fluorophenyl)pyridin-2-yl]-6-(methylsulfonyl)-1H-benzimidazole
CID 44465738

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 145444334) is N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C5CC5)C4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NWLLJGVSVSXYSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-33(31,32)15-6-7-16-17(10-26-19(16)9-15)20-18(22(23,24)25)11-27-21(29-20)28-13-3-2-8-30(12-13)14-4-5-14/h6-7,9-11,13-14,26H,2-5,8,12H2,1H3,(H,27,28,29)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 479.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 145444334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).