5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide

C24H23Cl4N5O5 — CID 126504295

IUPAC5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNC(CC(=O)NC(=O)CO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIInChI=1S/C24H23Cl4N5O5/c1-33-22(17(27)8-30-33)14-7-19(38-23(14)28)24(37)31-18-9-29-12(6-20(35)32-21(36)10-34)5-13(18)11-2-3-15(25)16(26)4-11/h2-4,7-8,12-13,18,29,34H,5-6,9-10H2,1H3,(H,31,37)(H,32,35,36)/t12?,13-,18+/m0/s1
InChIKeyLRTQBAFOYCFGRX-QLYHWAPBSA-N
MW603.29 g/mol
LogP3.56
Rot. Bonds7

About 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide

5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide (PubChem CID 126504295) has the molecular formula C24H23Cl4N5O5 and a molecular weight of 603.29 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide
PubChem CID126504295
Molecular FormulaC24H23Cl4N5O5
Molecular Weight603.29 g/mol
Exact Mass601.05
IUPAC Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNC(CC(=O)NC(=O)CO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIInChI=1S/C24H23Cl4N5O5/c1-33-22(17(27)8-30-33)14-7-19(38-23(14)28)24(37)31-18-9-29-12(6-20(35)32-21(36)10-34)5-13(18)11-2-3-15(25)16(26)4-11/h2-4,7-8,12-13,18,29,34H,5-6,9-10H2,1H3,(H,31,37)(H,32,35,36)/t12?,13-,18+/m0/s1
InChIKeyLRTQBAFOYCFGRX-QLYHWAPBSA-N
XLogP3.56
TPSA138.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.29
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide?
The IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide (CID 126504295) is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide is Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNC(CC(=O)NC(=O)CO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl.
What is the InChIKey of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide?
The InChIKey is LRTQBAFOYCFGRX-QLYHWAPBSA-N. The full InChI is InChI=1S/C24H23Cl4N5O5/c1-33-22(17(27)8-30-33)14-7-19(38-23(14)28)24(37)31-18-9-29-12(6-20(35)32-21(36)10-34)5-13(18)11-2-3-15(25)16(26)4-11/h2-4,7-8,12-13,18,29,34H,5-6,9-10H2,1H3,(H,31,37)(H,32,35,36)/t12?,13-,18+/m0/s1.
What are the key properties of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide?
5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide has a molecular weight of 603.29 g/mol, XLogP of 3.56, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-dichlorophenyl)-6-[2-[(2-hydroxyacetyl)amino]-2-oxoethyl]piperidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 126504295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).