cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide

C32H38F3N5OS — CID 144828096

IUPACcis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide
SMILESCC#CC1(NC(=O)C2C[C@@H](F)CC[C@H]2c2nc(/C(N)=C/C=C(/C)N)sc2-c2ccc(N3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C32H38F3N5OS/c1-3-12-31(13-14-31)39-29(41)25-19-22(33)7-10-24(25)27-28(42-30(38-27)26(37)11-4-20(2)36)21-5-8-23(9-6-21)40-17-15-32(34,35)16-18-40/h4-6,8-9,11,22,24-25H,7,10,13-19,36-37H2,1-2H3,(H,39,41)/b20-4-,26-11-/t22-,24+,25?/m0/s1
InChIKeyBXBXKJDOGXJOOF-XNZBDERASA-N
MW597.75 g/mol
LogP6.10
Rot. Bonds7

About cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide

cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide (PubChem CID 144828096) has the molecular formula C32H38F3N5OS and a molecular weight of 597.75 g/mol. Its IUPAC name is cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide
PubChem CID144828096
Molecular FormulaC32H38F3N5OS
Molecular Weight597.75 g/mol
Exact Mass597.27
IUPAC Namecis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide
SMILESCC#CC1(NC(=O)C2C[C@@H](F)CC[C@H]2c2nc(/C(N)=C/C=C(/C)N)sc2-c2ccc(N3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C32H38F3N5OS/c1-3-12-31(13-14-31)39-29(41)25-19-22(33)7-10-24(25)27-28(42-30(38-27)26(37)11-4-20(2)36)21-5-8-23(9-6-21)40-17-15-32(34,35)16-18-40/h4-6,8-9,11,22,24-25H,7,10,13-19,36-37H2,1-2H3,(H,39,41)/b20-4-,26-11-/t22-,24+,25?/m0/s1
InChIKeyBXBXKJDOGXJOOF-XNZBDERASA-N
XLogP6.10
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide (CID 144828096) is cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide is CC#CC1(NC(=O)C2C[C@@H](F)CC[C@H]2c2nc(/C(N)=C/C=C(/C)N)sc2-c2ccc(N3CCC(F)(F)CC3)cc2)CC1.
What is the InChIKey of cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide?
The InChIKey is BXBXKJDOGXJOOF-XNZBDERASA-N. The full InChI is InChI=1S/C32H38F3N5OS/c1-3-12-31(13-14-31)39-29(41)25-19-22(33)7-10-24(25)27-28(42-30(38-27)26(37)11-4-20(2)36)21-5-8-23(9-6-21)40-17-15-32(34,35)16-18-40/h4-6,8-9,11,22,24-25H,7,10,13-19,36-37H2,1-2H3,(H,39,41)/b20-4-,26-11-/t22-,24+,25?/m0/s1.
What are the key properties of cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide?
cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide has a molecular weight of 597.75 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-2-[2-[(1Z,3Z)-1,4-diaminopenta-1,3-dienyl]-5-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1,3-thiazol-4-yl]-5-fluoro-N-(1-prop-1-ynylcyclopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 144828096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).