1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate

C31H34FN4O3S- — CID 155083542

IUPAC1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate
SMILESNC1(c2ccc(-c3ncc(NC(=O)[C@@H](F)C4CCN(C5(S(=O)[O-])CC5)CC4)cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C31H35FN4O3S/c32-27(22-11-17-36(18-12-22)31(15-16-31)40(38)39)29(37)35-25-19-26(21-5-2-1-3-6-21)28(34-20-25)23-7-9-24(10-8-23)30(33)13-4-14-30/h1-3,5-10,19-20,22,27H,4,11-18,33H2,(H,35,37)(H,38,39)/p-1/t27-/m0/s1
InChIKeyJPMIOSJMXREJGF-MHZLTWQESA-M
MW561.70 g/mol
LogP5.11
Rot. Bonds8

About 1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate

1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate (PubChem CID 155083542) has the molecular formula C31H34FN4O3S- and a molecular weight of 561.70 g/mol. Its IUPAC name is 1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate.

Molecular Properties

Compound Name1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate
PubChem CID155083542
Molecular FormulaC31H34FN4O3S-
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC Name1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate
SMILESNC1(c2ccc(-c3ncc(NC(=O)[C@@H](F)C4CCN(C5(S(=O)[O-])CC5)CC4)cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C31H35FN4O3S/c32-27(22-11-17-36(18-12-22)31(15-16-31)40(38)39)29(37)35-25-19-26(21-5-2-1-3-6-21)28(34-20-25)23-7-9-24(10-8-23)30(33)13-4-14-30/h1-3,5-10,19-20,22,27H,4,11-18,33H2,(H,35,37)(H,38,39)/p-1/t27-/m0/s1
InChIKeyJPMIOSJMXREJGF-MHZLTWQESA-M
XLogP5.11
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate?
The IUPAC name of 1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate (CID 155083542) is 1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate.
What is the SMILES notation for 1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate?
The canonical SMILES for 1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate is NC1(c2ccc(-c3ncc(NC(=O)[C@@H](F)C4CCN(C5(S(=O)[O-])CC5)CC4)cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate?
The InChIKey is JPMIOSJMXREJGF-MHZLTWQESA-M. The full InChI is InChI=1S/C31H35FN4O3S/c32-27(22-11-17-36(18-12-22)31(15-16-31)40(38)39)29(37)35-25-19-26(21-5-2-1-3-6-21)28(34-20-25)23-7-9-24(10-8-23)30(33)13-4-14-30/h1-3,5-10,19-20,22,27H,4,11-18,33H2,(H,35,37)(H,38,39)/p-1/t27-/m0/s1.
What are the key properties of 1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate?
1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate has a molecular weight of 561.70 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate is sourced from PubChem (CID 155083542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).