3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol

C28H40Cl3N5O3 — CID 144930066

IUPAC3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol
SMILESC=C(NC1CNC(CCNCC(O)CO)CC1[C@@H]1C=CC(CC)C(Cl)C1)c1cc(-c2c(Cl)cnn2C)c(Cl)o1
InChIInChI=1S/C28H40Cl3N5O3/c1-4-17-5-6-18(9-23(17)29)21-10-19(7-8-32-12-20(38)15-37)33-14-25(21)35-16(2)26-11-22(28(31)39-26)27-24(30)13-34-36(27)3/h5-6,11,13,17-21,23,25,32-33,35,37-38H,2,4,7-10,12,14-15H2,1,3H3/t17?,18-,19?,20?,21?,23?,25?/m1/s1
InChIKeyCHLXQKCMCIDMPC-USQUIQGRSA-N
MW601.02 g/mol
LogP4.44
Rot. Bonds12

About 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol

3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol (PubChem CID 144930066) has the molecular formula C28H40Cl3N5O3 and a molecular weight of 601.02 g/mol. Its IUPAC name is 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol
PubChem CID144930066
Molecular FormulaC28H40Cl3N5O3
Molecular Weight601.02 g/mol
Exact Mass599.22
IUPAC Name3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol
SMILESC=C(NC1CNC(CCNCC(O)CO)CC1[C@@H]1C=CC(CC)C(Cl)C1)c1cc(-c2c(Cl)cnn2C)c(Cl)o1
InChIInChI=1S/C28H40Cl3N5O3/c1-4-17-5-6-18(9-23(17)29)21-10-19(7-8-32-12-20(38)15-37)33-14-25(21)35-16(2)26-11-22(28(31)39-26)27-24(30)13-34-36(27)3/h5-6,11,13,17-21,23,25,32-33,35,37-38H,2,4,7-10,12,14-15H2,1,3H3/t17?,18-,19?,20?,21?,23?,25?/m1/s1
InChIKeyCHLXQKCMCIDMPC-USQUIQGRSA-N
XLogP4.44
TPSA107.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.02
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol?
The IUPAC name of 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol (CID 144930066) is 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol.
What is the SMILES notation for 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol?
The canonical SMILES for 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol is C=C(NC1CNC(CCNCC(O)CO)CC1[C@@H]1C=CC(CC)C(Cl)C1)c1cc(-c2c(Cl)cnn2C)c(Cl)o1.
What is the InChIKey of 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol?
The InChIKey is CHLXQKCMCIDMPC-USQUIQGRSA-N. The full InChI is InChI=1S/C28H40Cl3N5O3/c1-4-17-5-6-18(9-23(17)29)21-10-19(7-8-32-12-20(38)15-37)33-14-25(21)35-16(2)26-11-22(28(31)39-26)27-24(30)13-34-36(27)3/h5-6,11,13,17-21,23,25,32-33,35,37-38H,2,4,7-10,12,14-15H2,1,3H3/t17?,18-,19?,20?,21?,23?,25?/m1/s1.
What are the key properties of 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol?
3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol has a molecular weight of 601.02 g/mol, XLogP of 4.44, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-yl]ethenylamino]-4-[(1S)-5-chloro-4-ethylcyclohex-2-en-1-yl]piperidin-2-yl]ethylamino]propane-1,2-diol is sourced from PubChem (CID 144930066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).