N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C25H28FN5O3 — CID 164514349

IUPACN-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCC1=CN(O)C=C/C1=C1\C=C/C(=N\C(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)C=C1F
InChIInChI=1S/C25H28FN5O3/c1-16-15-31(34)13-11-19(16)20-9-8-18(14-21(20)26)28-25(33)23(17-6-4-3-5-7-17)29-24(32)22-10-12-27-30(22)2/h8-15,17,23,34H,3-7H2,1-2H3,(H,29,32)/b20-19-,28-18+/t23-/m0/s1
InChIKeyABJHUJVPMQTURB-MWFDYNMQSA-N
MW465.53 g/mol
LogP3.91
Rot. Bonds4

About N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514349) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514349
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCC1=CN(O)C=C/C1=C1\C=C/C(=N\C(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)C=C1F
InChIInChI=1S/C25H28FN5O3/c1-16-15-31(34)13-11-19(16)20-9-8-18(14-21(20)26)28-25(33)23(17-6-4-3-5-7-17)29-24(32)22-10-12-27-30(22)2/h8-15,17,23,34H,3-7H2,1-2H3,(H,29,32)/b20-19-,28-18+/t23-/m0/s1
InChIKeyABJHUJVPMQTURB-MWFDYNMQSA-N
XLogP3.91
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514349) is N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CC1=CN(O)C=C/C1=C1\C=C/C(=N\C(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)C=C1F.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is ABJHUJVPMQTURB-MWFDYNMQSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-16-15-31(34)13-11-19(16)20-9-8-18(14-21(20)26)28-25(33)23(17-6-4-3-5-7-17)29-24(32)22-10-12-27-30(22)2/h8-15,17,23,34H,3-7H2,1-2H3,(H,29,32)/b20-19-,28-18+/t23-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[[(4Z)-3-fluoro-4-(1-hydroxy-3-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).