(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide

C30H34F4N6O3S — CID 121377922

IUPAC(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)N1CCCC1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C30H34F4N6O3S/c31-21-5-3-19(4-6-21)28(20-13-22(32)15-23(33)14-20)29(35)30(41)38-27-18-37-17-26(34)25(27)8-7-24-16-36-9-12-40(24)44(42,43)39-10-1-2-11-39/h3-6,13-15,17-18,24,28-29,36H,1-2,7-12,16,35H2,(H,38,41)/t24-,28-,29-/m0/s1
InChIKeyJONZMXOXIDZFMP-GHPJVDHGSA-N
MW634.70 g/mol
LogP3.28
Rot. Bonds10

About (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide

(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide (PubChem CID 121377922) has the molecular formula C30H34F4N6O3S and a molecular weight of 634.70 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
PubChem CID121377922
Molecular FormulaC30H34F4N6O3S
Molecular Weight634.70 g/mol
Exact Mass634.23
IUPAC Name(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)N1CCCC1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C30H34F4N6O3S/c31-21-5-3-19(4-6-21)28(20-13-22(32)15-23(33)14-20)29(35)30(41)38-27-18-37-17-26(34)25(27)8-7-24-16-36-9-12-40(24)44(42,43)39-10-1-2-11-39/h3-6,13-15,17-18,24,28-29,36H,1-2,7-12,16,35H2,(H,38,41)/t24-,28-,29-/m0/s1
InChIKeyJONZMXOXIDZFMP-GHPJVDHGSA-N
XLogP3.28
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.70
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide?
The IUPAC name of (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide (CID 121377922) is (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide.
What is the SMILES notation for (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide?
The canonical SMILES for (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide is N[C@H](C(=O)Nc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)N1CCCC1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide?
The InChIKey is JONZMXOXIDZFMP-GHPJVDHGSA-N. The full InChI is InChI=1S/C30H34F4N6O3S/c31-21-5-3-19(4-6-21)28(20-13-22(32)15-23(33)14-20)29(35)30(41)38-27-18-37-17-26(34)25(27)8-7-24-16-36-9-12-40(24)44(42,43)39-10-1-2-11-39/h3-6,13-15,17-18,24,28-29,36H,1-2,7-12,16,35H2,(H,38,41)/t24-,28-,29-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide?
(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide has a molecular weight of 634.70 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide is sourced from PubChem (CID 121377922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).