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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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).