5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide

C24H24ClF2N5O2 — CID 166810032

IUPAC5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C2CC3CC(O)(c4ccc(F)cn4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C24H24ClF2N5O2/c1-32-22(28)20(23(33)30-16-3-4-18(27)17(25)8-16)21(31-32)12-6-13-9-24(34,10-14(13)7-12)19-5-2-15(26)11-29-19/h2-5,8,11-14,34H,6-7,9-10,28H2,1H3,(H,30,33)
InChIKeyJUZXSFSCCBEOJQ-UHFFFAOYSA-N
MW487.94 g/mol
LogP4.37
Rot. Bonds4

About 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 166810032) has the molecular formula C24H24ClF2N5O2 and a molecular weight of 487.94 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
PubChem CID166810032
Molecular FormulaC24H24ClF2N5O2
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC Name5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C2CC3CC(O)(c4ccc(F)cn4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C24H24ClF2N5O2/c1-32-22(28)20(23(33)30-16-3-4-18(27)17(25)8-16)21(31-32)12-6-13-9-24(34,10-14(13)7-12)19-5-2-15(26)11-29-19/h2-5,8,11-14,34H,6-7,9-10,28H2,1H3,(H,30,33)
InChIKeyJUZXSFSCCBEOJQ-UHFFFAOYSA-N
XLogP4.37
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 156897504
3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 166793591
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810079
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810036
5-amino-3-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 156897540
3-[(2R,3aR)-4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 167844725
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
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CID 163875798
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CID 166593095
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 150816013
5-amino-N-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 156897590
5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide
CID 175410683

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide (CID 166810032) is 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide is Cn1nc(C2CC3CC(O)(c4ccc(F)cn4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is JUZXSFSCCBEOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O2/c1-32-22(28)20(23(33)30-16-3-4-18(27)17(25)8-16)21(31-32)12-6-13-9-24(34,10-14(13)7-12)19-5-2-15(26)11-29-19/h2-5,8,11-14,34H,6-7,9-10,28H2,1H3,(H,30,33).
What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide?
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 487.94 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166810032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).