(2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide

C35H47F2N5O3 — CID 25003891

IUPAC(2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide
SMILESCC[C@H](NC)C(=O)N[C@@H](C[C@H](C)OC)C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n(C2CCNCC2)c2cc(F)ccc12
InChIInChI=1S/C35H47F2N5O3/c1-5-30(38-3)34(43)40-31(19-22(2)45-4)35(44)41-18-6-7-27(41)21-29-28-13-12-25(37)20-32(28)42(26-14-16-39-17-15-26)33(29)23-8-10-24(36)11-9-23/h8-13,20,22,26-27,30-31,38-39H,5-7,14-19,21H2,1-4H3,(H,40,43)/t22-,27-,30-,31-/m0/s1
InChIKeyWZKMPFWDDJVXIP-JOXIKELKSA-N
MW623.79 g/mol
LogP4.95
Rot. Bonds12

About (2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide

(2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide (PubChem CID 25003891) has the molecular formula C35H47F2N5O3 and a molecular weight of 623.79 g/mol. Its IUPAC name is (2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide
PubChem CID25003891
Molecular FormulaC35H47F2N5O3
Molecular Weight623.79 g/mol
Exact Mass623.36
IUPAC Name(2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide
SMILESCC[C@H](NC)C(=O)N[C@@H](C[C@H](C)OC)C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n(C2CCNCC2)c2cc(F)ccc12
InChIInChI=1S/C35H47F2N5O3/c1-5-30(38-3)34(43)40-31(19-22(2)45-4)35(44)41-18-6-7-27(41)21-29-28-13-12-25(37)20-32(28)42(26-14-16-39-17-15-26)33(29)23-8-10-24(36)11-9-23/h8-13,20,22,26-27,30-31,38-39H,5-7,14-19,21H2,1-4H3,(H,40,43)/t22-,27-,30-,31-/m0/s1
InChIKeyWZKMPFWDDJVXIP-JOXIKELKSA-N
XLogP4.95
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.79
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide (CID 25003891) is (2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide is CC[C@H](NC)C(=O)N[C@@H](C[C@H](C)OC)C(=O)N1CCC[C@H]1Cc1c(-c2ccc(F)cc2)n(C2CCNCC2)c2cc(F)ccc12.
What is the InChIKey of (2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide?
The InChIKey is WZKMPFWDDJVXIP-JOXIKELKSA-N. The full InChI is InChI=1S/C35H47F2N5O3/c1-5-30(38-3)34(43)40-31(19-22(2)45-4)35(44)41-18-6-7-27(41)21-29-28-13-12-25(37)20-32(28)42(26-14-16-39-17-15-26)33(29)23-8-10-24(36)11-9-23/h8-13,20,22,26-27,30-31,38-39H,5-7,14-19,21H2,1-4H3,(H,40,43)/t22-,27-,30-,31-/m0/s1.
What are the key properties of (2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide?
(2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide has a molecular weight of 623.79 g/mol, XLogP of 4.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,4S)-1-[(2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-piperidin-4-ylindol-3-yl]methyl]pyrrolidin-1-yl]-4-methoxy-1-oxopentan-2-yl]-2-(methylamino)butanamide is sourced from PubChem (CID 25003891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).