1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C23H29F3N6O2 — CID 71238036

IUPAC1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(N3CC[C@H](O)C3)nc2)CC1
InChIInChI=1S/C23H29F3N6O2/c1-15-6-9-31(10-7-15)21-16(2-4-19(30-21)23(24,25)26)12-28-22(34)29-17-3-5-20(27-13-17)32-11-8-18(33)14-32/h2-5,13,15,18,33H,6-12,14H2,1H3,(H2,28,29,34)/t18-/m0/s1
InChIKeyNWEAFRNIBFEPDB-SFHVURJKSA-N
MW478.52 g/mol
LogP3.62
Rot. Bonds5

About 1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71238036) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71238036
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Name1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(N3CC[C@H](O)C3)nc2)CC1
InChIInChI=1S/C23H29F3N6O2/c1-15-6-9-31(10-7-15)21-16(2-4-19(30-21)23(24,25)26)12-28-22(34)29-17-3-5-20(27-13-17)32-11-8-18(33)14-32/h2-5,13,15,18,33H,6-12,14H2,1H3,(H2,28,29,34)/t18-/m0/s1
InChIKeyNWEAFRNIBFEPDB-SFHVURJKSA-N
XLogP3.62
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71238036) is 1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(N3CC[C@H](O)C3)nc2)CC1.
What is the InChIKey of 1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is NWEAFRNIBFEPDB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-15-6-9-31(10-7-15)21-16(2-4-19(30-21)23(24,25)26)12-28-22(34)29-17-3-5-20(27-13-17)32-11-8-18(33)14-32/h2-5,13,15,18,33H,6-12,14H2,1H3,(H2,28,29,34)/t18-/m0/s1.
What are the key properties of 1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 478.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71238036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).