N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide

C29H29F2N5O5 — CID 162479014

IUPACN-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
SMILESN#CC(O)C(CC1CCNC1=O)NC(=O)C1CC(c2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C29H29F2N5O5/c30-29(31)41-25-8-4-7-20-19(25)13-22(34-20)28(40)36-15-18(16-5-2-1-3-6-16)12-23(36)27(39)35-21(24(37)14-32)11-17-9-10-33-26(17)38/h1-8,13,17-18,21,23-24,29,34,37H,9-12,15H2,(H,33,38)(H,35,39)
InChIKeyCERHGHZNLYRHTC-UHFFFAOYSA-N
MW565.58 g/mol
LogP2.66
Rot. Bonds9

About N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide

N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 162479014) has the molecular formula C29H29F2N5O5 and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID162479014
Molecular FormulaC29H29F2N5O5
Molecular Weight565.58 g/mol
Exact Mass565.21
IUPAC NameN-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
SMILESN#CC(O)C(CC1CCNC1=O)NC(=O)C1CC(c2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C29H29F2N5O5/c30-29(31)41-25-8-4-7-20-19(25)13-22(34-20)28(40)36-15-18(16-5-2-1-3-6-16)12-23(36)27(39)35-21(24(37)14-32)11-17-9-10-33-26(17)38/h1-8,13,17-18,21,23-24,29,34,37H,9-12,15H2,(H,33,38)(H,35,39)
InChIKeyCERHGHZNLYRHTC-UHFFFAOYSA-N
XLogP2.66
TPSA147.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide (CID 162479014) is N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide is N#CC(O)C(CC1CCNC1=O)NC(=O)C1CC(c2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1.
What is the InChIKey of N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is CERHGHZNLYRHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O5/c30-29(31)41-25-8-4-7-20-19(25)13-22(34-20)28(40)36-15-18(16-5-2-1-3-6-16)12-23(36)27(39)35-21(24(37)14-32)11-17-9-10-33-26(17)38/h1-8,13,17-18,21,23-24,29,34,37H,9-12,15H2,(H,33,38)(H,35,39).
What are the key properties of N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 565.58 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162479014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).