1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

C26H28FN7O3 — CID 69431100

IUPAC1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
SMILESCC1CCC(C(=O)N(c2nn(-c3ccc(-c4cc5ncc(F)cn5n4)nc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H28FN7O3/c1-15(2)34(25(35)17-6-4-16(3)5-7-17)24-20(26(36)37)14-32(31-24)19-8-9-21(28-12-19)22-10-23-29-11-18(27)13-33(23)30-22/h8-17H,4-7H2,1-3H3,(H,36,37)
InChIKeyHKASZVHJOIIHFB-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.38
Rot. Bonds6

About 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (PubChem CID 69431100) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
PubChem CID69431100
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Name1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
SMILESCC1CCC(C(=O)N(c2nn(-c3ccc(-c4cc5ncc(F)cn5n4)nc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H28FN7O3/c1-15(2)34(25(35)17-6-4-16(3)5-7-17)24-20(26(36)37)14-32(31-24)19-8-9-21(28-12-19)22-10-23-29-11-18(27)13-33(23)30-22/h8-17H,4-7H2,1-3H3,(H,36,37)
InChIKeyHKASZVHJOIIHFB-UHFFFAOYSA-N
XLogP4.38
TPSA118.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (CID 69431100) is 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cc5ncc(F)cn5n4)nc3)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?
The InChIKey is HKASZVHJOIIHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-15(2)34(25(35)17-6-4-16(3)5-7-17)24-20(26(36)37)14-32(31-24)19-8-9-21(28-12-19)22-10-23-29-11-18(27)13-33(23)30-22/h8-17H,4-7H2,1-3H3,(H,36,37).
What are the key properties of 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?
1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid has a molecular weight of 505.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6-fluoropyrazolo[1,5-a]pyrimidin-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69431100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).