N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide

C23H30F3N5O3 — CID 166893236

IUPACN-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide
SMILESCC1(C[C@](C=O)(CN[C@H](C#N)C[C@@H]2CC(C)(C)NC2=O)NC(=O)c2ccc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C23H30F3N5O3/c1-20(2)9-14(18(33)30-20)8-15(10-27)28-12-22(13-32,11-21(3)6-7-21)31-19(34)16-4-5-17(29-16)23(24,25)26/h4-5,13-15,28-29H,6-9,11-12H2,1-3H3,(H,30,33)(H,31,34)/t14-,15+,22-/m1/s1
InChIKeyBASJXHCOWYPXAF-ZCCHDVMBSA-N
MW481.52 g/mol
LogP2.68
Rot. Bonds10

About N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide

N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide (PubChem CID 166893236) has the molecular formula C23H30F3N5O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide
PubChem CID166893236
Molecular FormulaC23H30F3N5O3
Molecular Weight481.52 g/mol
Exact Mass481.23
IUPAC NameN-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide
SMILESCC1(C[C@](C=O)(CN[C@H](C#N)C[C@@H]2CC(C)(C)NC2=O)NC(=O)c2ccc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C23H30F3N5O3/c1-20(2)9-14(18(33)30-20)8-15(10-27)28-12-22(13-32,11-21(3)6-7-21)31-19(34)16-4-5-17(29-16)23(24,25)26/h4-5,13-15,28-29H,6-9,11-12H2,1-3H3,(H,30,33)(H,31,34)/t14-,15+,22-/m1/s1
InChIKeyBASJXHCOWYPXAF-ZCCHDVMBSA-N
XLogP2.68
TPSA126.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide (CID 166893236) is N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide is CC1(C[C@](C=O)(CN[C@H](C#N)C[C@@H]2CC(C)(C)NC2=O)NC(=O)c2ccc(C(F)(F)F)[nH]2)CC1.
What is the InChIKey of N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is BASJXHCOWYPXAF-ZCCHDVMBSA-N. The full InChI is InChI=1S/C23H30F3N5O3/c1-20(2)9-14(18(33)30-20)8-15(10-27)28-12-22(13-32,11-21(3)6-7-21)31-19(34)16-4-5-17(29-16)23(24,25)26/h4-5,13-15,28-29H,6-9,11-12H2,1-3H3,(H,30,33)(H,31,34)/t14-,15+,22-/m1/s1.
What are the key properties of N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 481.52 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-2-formyl-3-(1-methylcyclopropyl)propan-2-yl]-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 166893236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).