(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C34H45F2N5O2 — CID 25003524

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n(C2CCNCC2)c2cc(F)ccc12)C(C)(C)C
InChIInChI=1S/C34H45F2N5O2/c1-21(37-5)32(42)39-31(34(2,3)4)33(43)40-18-6-7-26(40)20-28-27-13-12-24(36)19-29(27)41(25-14-16-38-17-15-25)30(28)22-8-10-23(35)11-9-22/h8-13,19,21,25-26,31,37-38H,6-7,14-18,20H2,1-5H3,(H,39,42)/t21-,26-,31+/m0/s1
InChIKeyDPDUTAJMWJUZFH-QABAHCOQSA-N
MW593.76 g/mol
LogP5.18
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 25003524) has the molecular formula C34H45F2N5O2 and a molecular weight of 593.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID25003524
Molecular FormulaC34H45F2N5O2
Molecular Weight593.76 g/mol
Exact Mass593.35
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n(C2CCNCC2)c2cc(F)ccc12)C(C)(C)C
InChIInChI=1S/C34H45F2N5O2/c1-21(37-5)32(42)39-31(34(2,3)4)33(43)40-18-6-7-26(40)20-28-27-13-12-24(36)19-29(27)41(25-14-16-38-17-15-25)30(28)22-8-10-23(35)11-9-22/h8-13,19,21,25-26,31,37-38H,6-7,14-18,20H2,1-5H3,(H,39,42)/t21-,26-,31+/m0/s1
InChIKeyDPDUTAJMWJUZFH-QABAHCOQSA-N
XLogP5.18
TPSA78.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 25003524) is (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n(C2CCNCC2)c2cc(F)ccc12)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is DPDUTAJMWJUZFH-QABAHCOQSA-N. The full InChI is InChI=1S/C34H45F2N5O2/c1-21(37-5)32(42)39-31(34(2,3)4)33(43)40-18-6-7-26(40)20-28-27-13-12-24(36)19-29(27)41(25-14-16-38-17-15-25)30(28)22-8-10-23(35)11-9-22/h8-13,19,21,25-26,31,37-38H,6-7,14-18,20H2,1-5H3,(H,39,42)/t21-,26-,31+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 593.76 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25003524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).