N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C26H34F3N5O4 — CID 162468113

About N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162468113) has the molecular formula C26H34F3N5O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 162468113
• Molecular Formula: C26H34F3N5O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.26
• IUPAC Name: N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(NC[C@H](O)CO)nc(N2CCOCC2)c1
• InChI: InChI=1S/C26H34F3N5O4/c1-17-2-3-20(31-25(37)34-5-4-18(15-34)13-26(27,28)29)12-22(17)19-10-23(30-14-21(36)16-35)32-24(11-19)33-6-8-38-9-7-33/h2-3,10-12,18,21,35-36H,4-9,13-16H2,1H3,(H,30,32)(H,31,37)/t18?,21-/m0/s1
• InChIKey: PMBPNKVQQRXXFF-ZYZRXSCRSA-N
• XLogP: 3.46
• TPSA: 110.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162468113) is N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(NC[C@H](O)CO)nc(N2CCOCC2)c1.

What is the InChIKey of N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is PMBPNKVQQRXXFF-ZYZRXSCRSA-N. The full InChI is InChI=1S/C26H34F3N5O4/c1-17-2-3-20(31-25(37)34-5-4-18(15-34)13-26(27,28)29)12-22(17)19-10-23(30-14-21(36)16-35)32-24(11-19)33-6-8-38-9-7-33/h2-3,10-12,18,21,35-36H,4-9,13-16H2,1H3,(H,30,32)(H,31,37)/t18?,21-/m0/s1.

What are the key properties of N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[(2S)-2,3-dihydroxypropyl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162468113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).