(2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide

C25H34ClN7O2 — CID 11271985

IUPAC(2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
SMILESNC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1)C1CCCCC1
InChIInChI=1S/C25H34ClN7O2/c26-19-9-5-4-8-18(19)21-14-20(31-32-21)16-10-12-33(13-11-16)22(34)15-29-24(35)23(30-25(27)28)17-6-2-1-3-7-17/h4-5,8-9,14,16-17,23H,1-3,6-7,10-13,15H2,(H,29,35)(H,31,32)(H4,27,28,30)/t23-/m1/s1
InChIKeyKJRKFAQMFMFHRL-HSZRJFAPSA-N
MW500.05 g/mol
LogP2.77
Rot. Bonds7

About (2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide

(2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide (PubChem CID 11271985) has the molecular formula C25H34ClN7O2 and a molecular weight of 500.05 g/mol. Its IUPAC name is (2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide.

Molecular Properties

Compound Name(2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
PubChem CID11271985
Molecular FormulaC25H34ClN7O2
Molecular Weight500.05 g/mol
Exact Mass499.25
IUPAC Name(2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
SMILESNC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1)C1CCCCC1
InChIInChI=1S/C25H34ClN7O2/c26-19-9-5-4-8-18(19)21-14-20(31-32-21)16-10-12-33(13-11-16)22(34)15-29-24(35)23(30-25(27)28)17-6-2-1-3-7-17/h4-5,8-9,14,16-17,23H,1-3,6-7,10-13,15H2,(H,29,35)(H,31,32)(H4,27,28,30)/t23-/m1/s1
InChIKeyKJRKFAQMFMFHRL-HSZRJFAPSA-N
XLogP2.77
TPSA142.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.05
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?
The IUPAC name of (2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide (CID 11271985) is (2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide.
What is the SMILES notation for (2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?
The canonical SMILES for (2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide is NC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1)C1CCCCC1.
What is the InChIKey of (2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?
The InChIKey is KJRKFAQMFMFHRL-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34ClN7O2/c26-19-9-5-4-8-18(19)21-14-20(31-32-21)16-10-12-33(13-11-16)22(34)15-29-24(35)23(30-25(27)28)17-6-2-1-3-7-17/h4-5,8-9,14,16-17,23H,1-3,6-7,10-13,15H2,(H,29,35)(H,31,32)(H4,27,28,30)/t23-/m1/s1.
What are the key properties of (2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?
(2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide has a molecular weight of 500.05 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide is sourced from PubChem (CID 11271985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).