1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one

C22H23F3N6O — CID 169428858

IUPAC1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C22H23F3N6O/c23-22(24,25)17-12-28-21(29-13-3-1-7-26-10-13)30-20(17)16-11-27-18-9-14(5-6-15(16)18)31-8-2-4-19(31)32/h5-6,9,11-13,26-27H,1-4,7-8,10H2,(H,28,29,30)/t13-/m0/s1
InChIKeyGNRDRNMOWSLDHN-ZDUSSCGKSA-N
MW444.46 g/mol
LogP3.93
Rot. Bonds4

About 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one

1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one (PubChem CID 169428858) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
PubChem CID169428858
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C22H23F3N6O/c23-22(24,25)17-12-28-21(29-13-3-1-7-26-10-13)30-20(17)16-11-27-18-9-14(5-6-15(16)18)31-8-2-4-19(31)32/h5-6,9,11-13,26-27H,1-4,7-8,10H2,(H,28,29,30)/t13-/m0/s1
InChIKeyGNRDRNMOWSLDHN-ZDUSSCGKSA-N
XLogP3.93
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444159
4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162664096
1-[3-[2-(piperidin-3-ylideneamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
CID 174069285
3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzamide
CID 162672937
(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 142751811
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
4-[6-(1,3-benzothiazol-6-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162670514
[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 142751844
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
[(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 145444166
formic acid;4-[6-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317466

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one (CID 169428858) is 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one is O=C1CCCN1c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one?
The InChIKey is GNRDRNMOWSLDHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N6O/c23-22(24,25)17-12-28-21(29-13-3-1-7-26-10-13)30-20(17)16-11-27-18-9-14(5-6-15(16)18)31-8-2-4-19(31)32/h5-6,9,11-13,26-27H,1-4,7-8,10H2,(H,28,29,30)/t13-/m0/s1.
What are the key properties of 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one?
1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one has a molecular weight of 444.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 169428858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).