5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C37H39ClN6O5 — CID 146262136

About 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 146262136) has the molecular formula C37H39ClN6O5 and a molecular weight of 683.21 g/mol. Its IUPAC name is 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 146262136
• Molecular Formula: C37H39ClN6O5
• Molecular Weight: 683.21 g/mol
• Exact Mass: 682.27
• IUPAC Name: 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1ccc2oc(N3C[C@@H](N)C[C@H]3C)nc2c1
• InChI: InChI=1S/C37H39ClN6O5/c1-22-8-29(40)17-44(22)37-43-33-11-26(6-7-34(33)49-37)31-5-3-4-27(23(31)2)21-48-36-12-35(47-20-25-9-24(13-39)14-41-15-25)28(10-32(36)38)16-42-30(18-45)19-46/h3-7,9-12,14-15,22,29-30,42,45-46H,8,16-21,40H2,1-2H3/t22-,29+/m1/s1
• InChIKey: VXVZTDNPGNXBJD-MNNSJKJDSA-N
• XLogP: 5.25
• TPSA: 162.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.21
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 146262136) is 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1ccc2oc(N3C[C@@H](N)C[C@H]3C)nc2c1.

What is the InChIKey of 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is VXVZTDNPGNXBJD-MNNSJKJDSA-N. The full InChI is InChI=1S/C37H39ClN6O5/c1-22-8-29(40)17-44(22)37-43-33-11-26(6-7-34(33)49-37)31-5-3-4-27(23(31)2)21-48-36-12-35(47-20-25-9-24(13-39)14-41-15-25)28(10-32(36)38)16-42-30(18-45)19-46/h3-7,9-12,14-15,22,29-30,42,45-46H,8,16-21,40H2,1-2H3/t22-,29+/m1/s1.

What are the key properties of 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 683.21 g/mol, XLogP of 5.25, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146262136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).