(2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C29H30ClF2N5O4 — CID 118322374

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]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)c2ccc(NC(=O)NC3(C)CC3)cc12
InChIInChI=1S/C29H30ClF2N5O4/c1-16(38)21-14-36(23-7-6-19(11-20(21)23)34-28(41)35-29(2)8-9-29)15-25(39)37-13-18(31)10-24(37)27(40)33-12-17-4-3-5-22(30)26(17)32/h3-7,11,14,18,24H,8-10,12-13,15H2,1-2H3,(H,33,40)(H2,34,35,41)/t18-,24+/m1/s1
InChIKeyFSKZVRVDPMIEQI-KOSHJBKYSA-N
MW586.04 g/mol
LogP4.57
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322374) has the molecular formula C29H30ClF2N5O4 and a molecular weight of 586.04 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322374
Molecular FormulaC29H30ClF2N5O4
Molecular Weight586.04 g/mol
Exact Mass585.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]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)c2ccc(NC(=O)NC3(C)CC3)cc12
InChIInChI=1S/C29H30ClF2N5O4/c1-16(38)21-14-36(23-7-6-19(11-20(21)23)34-28(41)35-29(2)8-9-29)15-25(39)37-13-18(31)10-24(37)27(40)33-12-17-4-3-5-22(30)26(17)32/h3-7,11,14,18,24H,8-10,12-13,15H2,1-2H3,(H,33,40)(H2,34,35,41)/t18-,24+/m1/s1
InChIKeyFSKZVRVDPMIEQI-KOSHJBKYSA-N
XLogP4.57
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.04
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322374) is (2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]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-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]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)c2ccc(NC(=O)NC3(C)CC3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is FSKZVRVDPMIEQI-KOSHJBKYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O4/c1-16(38)21-14-36(23-7-6-19(11-20(21)23)34-28(41)35-29(2)8-9-29)15-25(39)37-13-18(31)10-24(37)27(40)33-12-17-4-3-5-22(30)26(17)32/h3-7,11,14,18,24H,8-10,12-13,15H2,1-2H3,(H,33,40)(H2,34,35,41)/t18-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 586.04 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).