N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

C29H30F4N4O7 — CID 122502953

About N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (PubChem CID 122502953) has the molecular formula C29H30F4N4O7 and a molecular weight of 622.57 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• PubChem CID: 122502953
• Molecular Formula: C29H30F4N4O7
• Molecular Weight: 622.57 g/mol
• Exact Mass: 622.21
• IUPAC Name: N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NC(N)=O)C(F)(F)F)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C29H30F4N4O7/c1-15(38)12-43-20-9-6-17(10-21(20)42-3)25(39)35-13-28(41,29(31,32)33)22-11-19-24(44-14-27(19,2)37-26(34)40)23(36-22)16-4-7-18(30)8-5-16/h4-11,15,38,41H,12-14H2,1-3H3,(H,35,39)(H3,34,37,40)/t15-,27-,28-/m1/s1
• InChIKey: VMWPTRCUBAKTIC-GKCNSXBISA-N
• XLogP: 3.11
• TPSA: 165.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.57
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The IUPAC name of N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (CID 122502953) is N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

What is the SMILES notation for N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The canonical SMILES for N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NC(N)=O)C(F)(F)F)ccc1OC[C@@H](C)O.

What is the InChIKey of N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The InChIKey is VMWPTRCUBAKTIC-GKCNSXBISA-N. The full InChI is InChI=1S/C29H30F4N4O7/c1-15(38)12-43-20-9-6-17(10-21(20)42-3)25(39)35-13-28(41,29(31,32)33)22-11-19-24(44-14-27(19,2)37-26(34)40)23(36-22)16-4-7-18(30)8-5-16/h4-11,15,38,41H,12-14H2,1-3H3,(H,35,39)(H3,34,37,40)/t15-,27-,28-/m1/s1.

What are the key properties of N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide has a molecular weight of 622.57 g/mol, XLogP of 3.11, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[(3S)-3-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is sourced from PubChem (CID 122502953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).