(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide

C28H35F3N4O3 — CID 166768638

IUPAC(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CCC(F)(F)F)C2)cc1-c1cc(NC[C@@H](C)O)nc(C2=CCOCC2)c1
InChIInChI=1S/C28H35F3N4O3/c1-18-3-4-23(33-27(37)35-10-6-20(17-35)5-9-28(29,30)31)15-24(18)22-13-25(21-7-11-38-12-8-21)34-26(14-22)32-16-19(2)36/h3-4,7,13-15,19-20,36H,5-6,8-12,16-17H2,1-2H3,(H,32,34)(H,33,37)/t19-,20-/m1/s1
InChIKeyUPVFRFCONRULQU-WOJBJXKFSA-N
MW532.61 g/mol
LogP5.85
Rot. Bonds8

About (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide

(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide (PubChem CID 166768638) has the molecular formula C28H35F3N4O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide
PubChem CID166768638
Molecular FormulaC28H35F3N4O3
Molecular Weight532.61 g/mol
Exact Mass532.27
IUPAC Name(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CCC(F)(F)F)C2)cc1-c1cc(NC[C@@H](C)O)nc(C2=CCOCC2)c1
InChIInChI=1S/C28H35F3N4O3/c1-18-3-4-23(33-27(37)35-10-6-20(17-35)5-9-28(29,30)31)15-24(18)22-13-25(21-7-11-38-12-8-21)34-26(14-22)32-16-19(2)36/h3-4,7,13-15,19-20,36H,5-6,8-12,16-17H2,1-2H3,(H,32,34)(H,33,37)/t19-,20-/m1/s1
InChIKeyUPVFRFCONRULQU-WOJBJXKFSA-N
XLogP5.85
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide (CID 166768638) is (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CCC(F)(F)F)C2)cc1-c1cc(NC[C@@H](C)O)nc(C2=CCOCC2)c1.
What is the InChIKey of (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide?
The InChIKey is UPVFRFCONRULQU-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H35F3N4O3/c1-18-3-4-23(33-27(37)35-10-6-20(17-35)5-9-28(29,30)31)15-24(18)22-13-25(21-7-11-38-12-8-21)34-26(14-22)32-16-19(2)36/h3-4,7,13-15,19-20,36H,5-6,8-12,16-17H2,1-2H3,(H,32,34)(H,33,37)/t19-,20-/m1/s1.
What are the key properties of (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide?
(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-2-hydroxypropyl]amino]-4-pyridinyl]-4-methylphenyl]-3-(3,3,3-trifluoropropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 166768638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).