propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C27H37ClF2N4O3 — CID 88873992

IUPACpropan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESC=C/C(F)=C\C=C(\F)C[C@H]1CN(c2ccc(O[C@@H](C)C3CCN(C(=O)OC(C)C)CC3)cn2)C[C@@H]1NCl
InChIInChI=1S/C27H37ClF2N4O3/c1-5-22(29)6-7-23(30)14-21-16-34(17-25(21)32-28)26-9-8-24(15-31-26)37-19(4)20-10-12-33(13-11-20)27(35)36-18(2)3/h5-9,15,18-21,25,32H,1,10-14,16-17H2,2-4H3/b22-6+,23-7+/t19-,21-,25-/m0/s1
InChIKeyAODBCVJTWWUTHS-ZZPZXWKRSA-N
MW539.07 g/mol
LogP5.94
Rot. Bonds10

About propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 88873992) has the molecular formula C27H37ClF2N4O3 and a molecular weight of 539.07 g/mol. Its IUPAC name is propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
PubChem CID88873992
Molecular FormulaC27H37ClF2N4O3
Molecular Weight539.07 g/mol
Exact Mass538.25
IUPAC Namepropan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESC=C/C(F)=C\C=C(\F)C[C@H]1CN(c2ccc(O[C@@H](C)C3CCN(C(=O)OC(C)C)CC3)cn2)C[C@@H]1NCl
InChIInChI=1S/C27H37ClF2N4O3/c1-5-22(29)6-7-23(30)14-21-16-34(17-25(21)32-28)26-9-8-24(15-31-26)37-19(4)20-10-12-33(13-11-20)27(35)36-18(2)3/h5-9,15,18-21,25,32H,1,10-14,16-17H2,2-4H3/b22-6+,23-7+/t19-,21-,25-/m0/s1
InChIKeyAODBCVJTWWUTHS-ZZPZXWKRSA-N
XLogP5.94
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.07
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-[[(5-Cyclobutyloxy-2-pyridinyl)amino]methyl]-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 44159353
[1-(5-Methoxy-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89488552
[1-(5-Methoxy-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89494554
Isopropyl 4-((6-(4-(propylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidine-1-carboxylate
CID 46865203
Isopropyl 4-((6-(4-(isopropylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidine-1-carboxylate
CID 46884857
Isopropyl 4-((6-(4-(butylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidine-1-carboxylate
CID 46884858
Isopropyl 4-((6-(4-(2-methoxyethylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidine-1-carboxylate
CID 46884859
Isopropyl 4-((6-(4-(piperidin-1-ylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidine-1-carboxylate
CID 46884936
N-isopropyl-4-((6-(4-(propylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidine-1-carboxamide
CID 46884937
[1-(5-Methoxy-2-pyridinyl)piperidin-4-yl] 4-ethylpiperazine-1-carboxylate
CID 89487995
[1-(5-Methoxy-2-pyridinyl)piperidin-4-yl] 4-cyclopropylpiperazine-1-carboxylate
CID 89488501
(4S)-4-propan-2-yl-3-[2-[1-[5-[5-(trifluoromethyl)pyridin-2-yl]oxypyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90347613

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 88873992) is propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is C=C/C(F)=C\C=C(\F)C[C@H]1CN(c2ccc(O[C@@H](C)C3CCN(C(=O)OC(C)C)CC3)cn2)C[C@@H]1NCl.
What is the InChIKey of propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The InChIKey is AODBCVJTWWUTHS-ZZPZXWKRSA-N. The full InChI is InChI=1S/C27H37ClF2N4O3/c1-5-22(29)6-7-23(30)14-21-16-34(17-25(21)32-28)26-9-8-24(15-31-26)37-19(4)20-10-12-33(13-11-20)27(35)36-18(2)3/h5-9,15,18-21,25,32H,1,10-14,16-17H2,2-4H3/b22-6+,23-7+/t19-,21-,25-/m0/s1.
What are the key properties of propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 539.07 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1S)-1-[[6-[(3R,4S)-3-(chloroamino)-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-1-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 88873992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).