(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide

C28H27F2N5O5 — CID 162682111

IUPAC(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide
SMILESN#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C28H27F2N5O5/c29-28(30)40-24-8-4-7-21-20(24)13-22(34-21)27(38)35-15-19(39-18-5-2-1-3-6-18)12-23(35)26(37)33-17(14-31)11-16-9-10-32-25(16)36/h1-8,13,16-17,19,23,28,34H,9-12,15H2,(H,32,36)(H,33,37)/t16-,17-,19-,23-/m0/s1
InChIKeyZKCJSBSENFJOCN-BDLQGWJCSA-N
MW551.55 g/mol
LogP2.97
Rot. Bonds9

About (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 162682111) has the molecular formula C28H27F2N5O5 and a molecular weight of 551.55 g/mol. Its IUPAC name is (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide
PubChem CID162682111
Molecular FormulaC28H27F2N5O5
Molecular Weight551.55 g/mol
Exact Mass551.20
IUPAC Name(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide
SMILESN#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C28H27F2N5O5/c29-28(30)40-24-8-4-7-21-20(24)13-22(34-21)27(38)35-15-19(39-18-5-2-1-3-6-18)12-23(35)26(37)33-17(14-31)11-16-9-10-32-25(16)36/h1-8,13,16-17,19,23,28,34H,9-12,15H2,(H,32,36)(H,33,37)/t16-,17-,19-,23-/m0/s1
InChIKeyZKCJSBSENFJOCN-BDLQGWJCSA-N
XLogP2.97
TPSA136.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide (CID 162682111) is (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide is N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1.
What is the InChIKey of (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is ZKCJSBSENFJOCN-BDLQGWJCSA-N. The full InChI is InChI=1S/C28H27F2N5O5/c29-28(30)40-24-8-4-7-21-20(24)13-22(34-21)27(38)35-15-19(39-18-5-2-1-3-6-18)12-23(35)26(37)33-17(14-31)11-16-9-10-32-25(16)36/h1-8,13,16-17,19,23,28,34H,9-12,15H2,(H,32,36)(H,33,37)/t16-,17-,19-,23-/m0/s1.
What are the key properties of (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 551.55 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 162682111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).