N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C21H24F3N5O2S — CID 142751863

IUPACN-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C21H24F3N5O2S/c1-12(2)32(30,31)14-5-6-15-16(10-26-18(15)8-14)19-17(21(22,23)24)11-27-20(29-19)28-13-4-3-7-25-9-13/h5-6,8,10-13,25-26H,3-4,7,9H2,1-2H3,(H,27,28,29)/t13-/m0/s1
InChIKeyPAQBVDRSJSOVGY-ZDUSSCGKSA-N
MW467.52 g/mol
LogP3.99
Rot. Bonds5

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

N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751863) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751863
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC NameN-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C21H24F3N5O2S/c1-12(2)32(30,31)14-5-6-15-16(10-26-18(15)8-14)19-17(21(22,23)24)11-27-20(29-19)28-13-4-3-7-25-9-13/h5-6,8,10-13,25-26H,3-4,7,9H2,1-2H3,(H,27,28,29)/t13-/m0/s1
InChIKeyPAQBVDRSJSOVGY-ZDUSSCGKSA-N
XLogP3.99
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751863) is N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CC(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PAQBVDRSJSOVGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-12(2)32(30,31)14-5-6-15-16(10-26-18(15)8-14)19-17(21(22,23)24)11-27-20(29-19)28-13-4-3-7-25-9-13/h5-6,8,10-13,25-26H,3-4,7,9H2,1-2H3,(H,27,28,29)/t13-/m0/s1.
What are the key properties of N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 467.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-piperidin-3-yl]-4-(6-propan-2-ylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).