3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid

C19H18F3N5O2 — CID 142751803

IUPAC3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)14-9-25-18(26-11-2-1-5-23-7-11)27-16(14)13-8-24-15-6-10(17(28)29)3-4-12(13)15/h3-4,6,8-9,11,23-24H,1-2,5,7H2,(H,28,29)(H,25,26,27)/t11-/m0/s1
InChIKeyBIJOFIPILXKNKU-NSHDSACASA-N
MW405.38 g/mol
LogP3.51
Rot. Bonds4

About 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid

3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid (PubChem CID 142751803) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
PubChem CID142751803
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)14-9-25-18(26-11-2-1-5-23-7-11)27-16(14)13-8-24-15-6-10(17(28)29)3-4-12(13)15/h3-4,6,8-9,11,23-24H,1-2,5,7H2,(H,28,29)(H,25,26,27)/t11-/m0/s1
InChIKeyBIJOFIPILXKNKU-NSHDSACASA-N
XLogP3.51
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid (CID 142751803) is 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
The InChIKey is BIJOFIPILXKNKU-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-19(21,22)14-9-25-18(26-11-2-1-5-23-7-11)27-16(14)13-8-24-15-6-10(17(28)29)3-4-12(13)15/h3-4,6,8-9,11,23-24H,1-2,5,7H2,(H,28,29)(H,25,26,27)/t11-/m0/s1.
What are the key properties of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid has a molecular weight of 405.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 142751803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).