[(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

C23H23F5N6O2 — CID 142751844

IUPAC[(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
SMILESO=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1C[C@@H](O)C(F)(F)C1
InChIInChI=1S/C23H23F5N6O2/c24-22(25)11-34(10-18(22)35)20(36)12-3-4-14-15(8-30-17(14)6-12)19-16(23(26,27)28)9-31-21(33-19)32-13-2-1-5-29-7-13/h3-4,6,8-9,13,18,29-30,35H,1-2,5,7,10-11H2,(H,31,32,33)/t13-,18+/m0/s1
InChIKeyGHAFKKQQSFQCDP-SCLBCKFNSA-N
MW510.47 g/mol
LogP3.26
Rot. Bonds4

About [(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

[(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 (PubChem CID 142751844) has the molecular formula C23H23F5N6O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID142751844
Molecular FormulaC23H23F5N6O2
Molecular Weight510.47 g/mol
Exact Mass510.18
IUPAC Name[(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
SMILESO=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1C[C@@H](O)C(F)(F)C1
InChIInChI=1S/C23H23F5N6O2/c24-22(25)11-34(10-18(22)35)20(36)12-3-4-14-15(8-30-17(14)6-12)19-16(23(26,27)28)9-31-21(33-19)32-13-2-1-5-29-7-13/h3-4,6,8-9,13,18,29-30,35H,1-2,5,7,10-11H2,(H,31,32,33)/t13-,18+/m0/s1
InChIKeyGHAFKKQQSFQCDP-SCLBCKFNSA-N
XLogP3.26
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzamide
CID 162672937
N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444159
1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
CID 169428858
tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751842
4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162664096
4-[6-(1,3-benzothiazol-6-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162670514
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
tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274
tert-butyl (3S)-3-[[4-[6-[(3R)-3-cyanopyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751793

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1C[C@@H](O)C(F)(F)C1.
What is the InChIKey of [(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?
The InChIKey is GHAFKKQQSFQCDP-SCLBCKFNSA-N. The full InChI is InChI=1S/C23H23F5N6O2/c24-22(25)11-34(10-18(22)35)20(36)12-3-4-14-15(8-30-17(14)6-12)19-16(23(26,27)28)9-31-21(33-19)32-13-2-1-5-29-7-13/h3-4,6,8-9,13,18,29-30,35H,1-2,5,7,10-11H2,(H,31,32,33)/t13-,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 510.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 142751844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).