3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide

C28H26ClF2N5O3 — CID 170452491

About 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide

3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide (PubChem CID 170452491) has the molecular formula C28H26ClF2N5O3 and a molecular weight of 554.00 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 170452491
• Molecular Formula: C28H26ClF2N5O3
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.17
• IUPAC Name: 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide
• SMILES: N#CC1(NC(=O)[C@H](Cc2nc3ccc(C4=CCN(CC(F)F)CC4)cc3o2)NC(=O)c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C28H26ClF2N5O3/c29-20-3-1-2-19(12-20)26(37)34-22(27(38)35-28(16-32)8-9-28)14-25-33-21-5-4-18(13-23(21)39-25)17-6-10-36(11-7-17)15-24(30)31/h1-6,12-13,22,24H,7-11,14-15H2,(H,34,37)(H,35,38)/t22-/m0/s1
• InChIKey: MOBLTKTWCWQMGD-QFIPXVFZSA-N
• XLogP: 4.35
• TPSA: 111.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide (CID 170452491) is 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide is N#CC1(NC(=O)[C@H](Cc2nc3ccc(C4=CCN(CC(F)F)CC4)cc3o2)NC(=O)c2cccc(Cl)c2)CC1.

What is the InChIKey of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide?

The InChIKey is MOBLTKTWCWQMGD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26ClF2N5O3/c29-20-3-1-2-19(12-20)26(37)34-22(27(38)35-28(16-32)8-9-28)14-25-33-21-5-4-18(13-23(21)39-25)17-6-10-36(11-7-17)15-24(30)31/h1-6,12-13,22,24H,7-11,14-15H2,(H,34,37)(H,35,38)/t22-/m0/s1.

What are the key properties of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide?

3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide has a molecular weight of 554.00 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 170452491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).