N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide

C18H21F2N5O2 — CID 139300568

IUPACN-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C=O)n2)c1
InChIInChI=1S/C18H21F2N5O2/c1-12(27)21-10-13-8-16(22-14-2-5-18(19,20)6-3-14)23-17(9-13)25-7-4-15(11-26)24-25/h4,7-9,11,14H,2-3,5-6,10H2,1H3,(H,21,27)(H,22,23)
InChIKeyPAWKWFGJJYBGSF-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.71
Rot. Bonds6

About N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide

N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide (PubChem CID 139300568) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide
PubChem CID139300568
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC NameN-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C=O)n2)c1
InChIInChI=1S/C18H21F2N5O2/c1-12(27)21-10-13-8-16(22-14-2-5-18(19,20)6-3-14)23-17(9-13)25-7-4-15(11-26)24-25/h4,7-9,11,14H,2-3,5-6,10H2,1H3,(H,21,27)(H,22,23)
InChIKeyPAWKWFGJJYBGSF-UHFFFAOYSA-N
XLogP2.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide (CID 139300568) is N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide is CC(=O)NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C=O)n2)c1.
What is the InChIKey of N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide?
The InChIKey is PAWKWFGJJYBGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c1-12(27)21-10-13-8-16(22-14-2-5-18(19,20)6-3-14)23-17(9-13)25-7-4-15(11-26)24-25/h4,7-9,11,14H,2-3,5-6,10H2,1H3,(H,21,27)(H,22,23).
What are the key properties of N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide?
N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide has a molecular weight of 377.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-formylpyrazol-1-yl)-4-pyridinyl]methyl]acetamide is sourced from PubChem (CID 139300568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).