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

C26H27Cl4N5O3 — CID 155519231

IUPAC5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3CCC3)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIInChI=1S/C26H27Cl4N5O3/c1-35-24(20(29)11-32-35)17-10-22(38-25(17)30)26(37)34-21-12-31-15(9-23(36)33-14-3-2-4-14)8-16(21)13-5-6-18(27)19(28)7-13/h5-7,10-11,14-16,21,31H,2-4,8-9,12H2,1H3,(H,33,36)(H,34,37)/t15-,16-,21+/m0/s1
InChIKeyVCWNNVVPOOSACP-CKJXQJPGSA-N
MW599.35 g/mol
LogP5.60
Rot. Bonds7

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

5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide (PubChem CID 155519231) has the molecular formula C26H27Cl4N5O3 and a molecular weight of 599.35 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide
PubChem CID155519231
Molecular FormulaC26H27Cl4N5O3
Molecular Weight599.35 g/mol
Exact Mass597.09
IUPAC Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3CCC3)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIInChI=1S/C26H27Cl4N5O3/c1-35-24(20(29)11-32-35)17-10-22(38-25(17)30)26(37)34-21-12-31-15(9-23(36)33-14-3-2-4-14)8-16(21)13-5-6-18(27)19(28)7-13/h5-7,10-11,14-16,21,31H,2-4,8-9,12H2,1H3,(H,33,36)(H,34,37)/t15-,16-,21+/m0/s1
InChIKeyVCWNNVVPOOSACP-CKJXQJPGSA-N
XLogP5.60
TPSA101.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.35
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide?
The IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide (CID 155519231) is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide is Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3CCC3)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,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide?
The InChIKey is VCWNNVVPOOSACP-CKJXQJPGSA-N. The full InChI is InChI=1S/C26H27Cl4N5O3/c1-35-24(20(29)11-32-35)17-10-22(38-25(17)30)26(37)34-21-12-31-15(9-23(36)33-14-3-2-4-14)8-16(21)13-5-6-18(27)19(28)7-13/h5-7,10-11,14-16,21,31H,2-4,8-9,12H2,1H3,(H,33,36)(H,34,37)/t15-,16-,21+/m0/s1.
What are the key properties of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide?
5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide has a molecular weight of 599.35 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)piperidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 155519231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).