(2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C25H27FN6O5 — CID 70306249

IUPAC(2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@@H](Cc1ccc(Oc2ncccc2[N+](=O)[O-])cc1)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C25H27FN6O5/c26-18-9-12-30(16-18)25(34)21(29-15-23(33)31-11-2-3-19(31)14-27)13-17-5-7-20(8-6-17)37-24-22(32(35)36)4-1-10-28-24/h1,4-8,10,18-19,21,29H,2-3,9,11-13,15-16H2/t18-,19-,21-/m0/s1
InChIKeyITOSGNIBJYKZEE-ZJOUEHCJSA-N
MW510.53 g/mol
LogP2.37
Rot. Bonds9

About (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 70306249) has the molecular formula C25H27FN6O5 and a molecular weight of 510.53 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID70306249
Molecular FormulaC25H27FN6O5
Molecular Weight510.53 g/mol
Exact Mass510.20
IUPAC Name(2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@@H](Cc1ccc(Oc2ncccc2[N+](=O)[O-])cc1)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C25H27FN6O5/c26-18-9-12-30(16-18)25(34)21(29-15-23(33)31-11-2-3-19(31)14-27)13-17-5-7-20(8-6-17)37-24-22(32(35)36)4-1-10-28-24/h1,4-8,10,18-19,21,29H,2-3,9,11-13,15-16H2/t18-,19-,21-/m0/s1
InChIKeyITOSGNIBJYKZEE-ZJOUEHCJSA-N
XLogP2.37
TPSA141.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid
CID 25142081
2-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]phenoxy]pyridine-3-carbonitrile
CID 25142839
(2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 25142981
4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile
CID 139780055
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
1-[2-[(3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 143423556
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763120
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 40676941
(2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide
CID 25143118
(2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69157346
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 70306249) is (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CN[C@@H](Cc1ccc(Oc2ncccc2[N+](=O)[O-])cc1)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is ITOSGNIBJYKZEE-ZJOUEHCJSA-N. The full InChI is InChI=1S/C25H27FN6O5/c26-18-9-12-30(16-18)25(34)21(29-15-23(33)31-11-2-3-19(31)14-27)13-17-5-7-20(8-6-17)37-24-22(32(35)36)4-1-10-28-24/h1,4-8,10,18-19,21,29H,2-3,9,11-13,15-16H2/t18-,19-,21-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 510.53 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70306249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).