(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C28H30FN7O3 — CID 130199096

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESC=N/C=N/C=C(\C)Nc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1ccccn1
InChIInChI=1S/C28H30FN7O3/c1-18(12-31-17-30-3)34-21-7-8-25-23(11-21)24(19(2)37)15-35(25)16-27(38)36-14-20(29)10-26(36)28(39)33-13-22-6-4-5-9-32-22/h4-9,11-12,15,17,20,26,34H,3,10,13-14,16H2,1-2H3,(H,33,39)/b18-12+,31-17+/t20-,26+/m1/s1
InChIKeyKYCJJAZBLOPYGD-JLURBJORSA-N
MW531.59 g/mol
LogP3.50
Rot. Bonds10

About (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 130199096) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID130199096
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESC=N/C=N/C=C(\C)Nc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1ccccn1
InChIInChI=1S/C28H30FN7O3/c1-18(12-31-17-30-3)34-21-7-8-25-23(11-21)24(19(2)37)15-35(25)16-27(38)36-14-20(29)10-26(36)28(39)33-13-22-6-4-5-9-32-22/h4-9,11-12,15,17,20,26,34H,3,10,13-14,16H2,1-2H3,(H,33,39)/b18-12+,31-17+/t20-,26+/m1/s1
InChIKeyKYCJJAZBLOPYGD-JLURBJORSA-N
XLogP3.50
TPSA121.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118322546
cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118330309
N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 118322363
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577
(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322376
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid
CID 130318487
methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 126617561
(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 126623291
1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123489032
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 118322896

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 130199096) is (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is C=N/C=N/C=C(\C)Nc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1ccccn1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is KYCJJAZBLOPYGD-JLURBJORSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-18(12-31-17-30-3)34-21-7-8-25-23(11-21)24(19(2)37)15-35(25)16-27(38)36-14-20(29)10-26(36)28(39)33-13-22-6-4-5-9-32-22/h4-9,11-12,15,17,20,26,34H,3,10,13-14,16H2,1-2H3,(H,33,39)/b18-12+,31-17+/t20-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-[(methylideneamino)methylideneamino]prop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 130199096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).