(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid

C32H39ClFN3O3 — CID 138660369

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C2(C)CC2)C[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C32H39ClFN3O3/c1-20-17-35(29(31(39)40)15-21-6-7-22-4-3-5-23(22)14-21)12-13-37(20)30(38)27-19-36(32(2)10-11-32)18-26(27)25-9-8-24(33)16-28(25)34/h6-9,14,16,20,26-27,29H,3-5,10-13,15,17-19H2,1-2H3,(H,39,40)/t20-,26-,27+,29-/m0/s1
InChIKeyBIGODMTZRHWJLL-JXWHJRSQSA-N
MW568.13 g/mol
LogP4.76
Rot. Bonds7

About (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 138660369) has the molecular formula C32H39ClFN3O3 and a molecular weight of 568.13 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
PubChem CID138660369
Molecular FormulaC32H39ClFN3O3
Molecular Weight568.13 g/mol
Exact Mass567.27
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C2(C)CC2)C[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C32H39ClFN3O3/c1-20-17-35(29(31(39)40)15-21-6-7-22-4-3-5-23(22)14-21)12-13-37(20)30(38)27-19-36(32(2)10-11-32)18-26(27)25-9-8-24(33)16-28(25)34/h6-9,14,16,20,26-27,29H,3-5,10-13,15,17-19H2,1-2H3,(H,39,40)/t20-,26-,27+,29-/m0/s1
InChIKeyBIGODMTZRHWJLL-JXWHJRSQSA-N
XLogP4.76
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.13
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 138660369) is (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is C[C@H]1CN([C@@H](Cc2ccc3c(c2)CCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C2(C)CC2)C[C@H]1c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
The InChIKey is BIGODMTZRHWJLL-JXWHJRSQSA-N. The full InChI is InChI=1S/C32H39ClFN3O3/c1-20-17-35(29(31(39)40)15-21-6-7-22-4-3-5-23(22)14-21)12-13-37(20)30(38)27-19-36(32(2)10-11-32)18-26(27)25-9-8-24(33)16-28(25)34/h6-9,14,16,20,26-27,29H,3-5,10-13,15,17-19H2,1-2H3,(H,39,40)/t20-,26-,27+,29-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 568.13 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 138660369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).