(2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C30H32ClF2N5O4 — CID 118322412

IUPAC(2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)N3CCC(CN)C3)ccc12
InChIInChI=1S/C30H32ClF2N5O4/c1-17(39)23-15-37(25-9-19(5-6-22(23)25)30(42)36-8-7-18(11-34)13-36)16-27(40)38-14-21(32)10-26(38)29(41)35-12-20-3-2-4-24(31)28(20)33/h2-6,9,15,18,21,26H,7-8,10-14,16,34H2,1H3,(H,35,41)/t18?,21-,26+/m1/s1
InChIKeyRGMJRENUDZGIPR-JIYXOCSMSA-N
MW600.07 g/mol
LogP3.31
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322412) has the molecular formula C30H32ClF2N5O4 and a molecular weight of 600.07 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322412
Molecular FormulaC30H32ClF2N5O4
Molecular Weight600.07 g/mol
Exact Mass599.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)N3CCC(CN)C3)ccc12
InChIInChI=1S/C30H32ClF2N5O4/c1-17(39)23-15-37(25-9-19(5-6-22(23)25)30(42)36-8-7-18(11-34)13-36)16-27(40)38-14-21(32)10-26(38)29(41)35-12-20-3-2-4-24(31)28(20)33/h2-6,9,15,18,21,26H,7-8,10-14,16,34H2,1H3,(H,35,41)/t18?,21-,26+/m1/s1
InChIKeyRGMJRENUDZGIPR-JIYXOCSMSA-N
XLogP3.31
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.07
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322412) is (2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)N3CCC(CN)C3)ccc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RGMJRENUDZGIPR-JIYXOCSMSA-N. The full InChI is InChI=1S/C30H32ClF2N5O4/c1-17(39)23-15-37(25-9-19(5-6-22(23)25)30(42)36-8-7-18(11-34)13-36)16-27(40)38-14-21(32)10-26(38)29(41)35-12-20-3-2-4-24(31)28(20)33/h2-6,9,15,18,21,26H,7-8,10-14,16,34H2,1H3,(H,35,41)/t18?,21-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 600.07 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-[3-(aminomethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).