(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C23H29N5O2 — CID 66763199

IUPAC(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(-c2cccc(NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)n2)cc1
InChIInChI=1S/C23H29N5O2/c1-23(2,26-15-22(29)28-13-5-6-18(28)14-24)16-25-21-8-4-7-20(27-21)17-9-11-19(30-3)12-10-17/h4,7-12,18,26H,5-6,13,15-16H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeySVSOZPOHIQECGP-SFHVURJKSA-N
MW407.52 g/mol
LogP3.05
Rot. Bonds8

About (2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 66763199) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID66763199
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(-c2cccc(NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)n2)cc1
InChIInChI=1S/C23H29N5O2/c1-23(2,26-15-22(29)28-13-5-6-18(28)14-24)16-25-21-8-4-7-20(27-21)17-9-11-19(30-3)12-10-17/h4,7-12,18,26H,5-6,13,15-16H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeySVSOZPOHIQECGP-SFHVURJKSA-N
XLogP3.05
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 22563384
1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 22563300
(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763427
1-[2-[[2-methyl-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 18460861
1-[2-[[1-(1,5-dimethyl-2-phenylimidazol-4-yl)-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69112199
(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927
(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763006
(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763120
(2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66762375
(2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 91053561
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
CID 44565514

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 66763199) is (2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is COc1ccc(-c2cccc(NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)n2)cc1.
What is the InChIKey of (2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is SVSOZPOHIQECGP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-23(2,26-15-22(29)28-13-5-6-18(28)14-24)16-25-21-8-4-7-20(27-21)17-9-11-19(30-3)12-10-17/h4,7-12,18,26H,5-6,13,15-16H2,1-3H3,(H,25,27)/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 407.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 66763199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).