5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

C26H32F2N8 — CID 155545634

IUPAC5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
SMILESC[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCCF)C6)C5)cn4)ncc3F)c21
InChIInChI=1S/C26H32F2N8/c1-18-5-2-3-10-36-24(18)20(12-31-36)23-21(28)13-30-25(33-23)32-22-7-6-19(11-29-22)35-16-26(17-35)14-34(15-26)9-4-8-27/h6-7,11-13,18H,2-5,8-10,14-17H2,1H3,(H,29,30,32,33)/t18-/m1/s1
InChIKeyJSCXSRGTJHDPTA-GOSISDBHSA-N
MW494.59 g/mol
LogP4.39
Rot. Bonds7

About 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine (PubChem CID 155545634) has the molecular formula C26H32F2N8 and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
PubChem CID155545634
Molecular FormulaC26H32F2N8
Molecular Weight494.59 g/mol
Exact Mass494.27
IUPAC Name5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
SMILESC[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCCF)C6)C5)cn4)ncc3F)c21
InChIInChI=1S/C26H32F2N8/c1-18-5-2-3-10-36-24(18)20(12-31-36)23-21(28)13-30-25(33-23)32-22-7-6-19(11-29-22)35-16-26(17-35)14-34(15-26)9-4-8-27/h6-7,11-13,18H,2-5,8-10,14-17H2,1H3,(H,29,30,32,33)/t18-/m1/s1
InChIKeyJSCXSRGTJHDPTA-GOSISDBHSA-N
XLogP4.39
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine (CID 155545634) is 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine is C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCCF)C6)C5)cn4)ncc3F)c21.
What is the InChIKey of 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The InChIKey is JSCXSRGTJHDPTA-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32F2N8/c1-18-5-2-3-10-36-24(18)20(12-31-36)23-21(28)13-30-25(33-23)32-22-7-6-19(11-29-22)35-16-26(17-35)14-34(15-26)9-4-8-27/h6-7,11-13,18H,2-5,8-10,14-17H2,1H3,(H,29,30,32,33)/t18-/m1/s1.
What are the key properties of 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine has a molecular weight of 494.59 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-[6-(3-fluoropropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 155545634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).