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5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile

C30H32F2N8O2 — CID 155329739

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
SMILESCOC1(C(=O)CC[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1
InChIInChI=1S/C30H32F2N8O2/c1-18(21-5-7-27(34-15-21)40-17-23(31)16-35-40)4-6-25(41)30(42-3)10-8-20(9-11-30)28-22(14-33)13-24(32)29(37-28)36-26-12-19(2)38-39-26/h5,7,12-13,15-18,20H,4,6,8-11H2,1-3H3,(H2,36,37,38,39)/t18-,20?,30?/m1/s1
InChIKeyBRDOCDZQUKMLTM-DWKIEONDSA-N
MW574.64 g/mol
LogP5.78
Rot. Bonds10

About 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile

5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile (PubChem CID 155329739) has the molecular formula C30H32F2N8O2 and a molecular weight of 574.64 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
PubChem CID155329739
Molecular FormulaC30H32F2N8O2
Molecular Weight574.64 g/mol
Exact Mass574.26
IUPAC Name5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
SMILESCOC1(C(=O)CC[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1
InChIInChI=1S/C30H32F2N8O2/c1-18(21-5-7-27(34-15-21)40-17-23(31)16-35-40)4-6-25(41)30(42-3)10-8-20(9-11-30)28-22(14-33)13-24(32)29(37-28)36-26-12-19(2)38-39-26/h5,7,12-13,15-18,20H,4,6,8-11H2,1-3H3,(H2,36,37,38,39)/t18-,20?,30?/m1/s1
InChIKeyBRDOCDZQUKMLTM-DWKIEONDSA-N
XLogP5.78
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile (CID 155329739) is 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile is COC1(C(=O)CC[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.
What is the InChIKey of 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?
The InChIKey is BRDOCDZQUKMLTM-DWKIEONDSA-N. The full InChI is InChI=1S/C30H32F2N8O2/c1-18(21-5-7-27(34-15-21)40-17-23(31)16-35-40)4-6-25(41)30(42-3)10-8-20(9-11-30)28-22(14-33)13-24(32)29(37-28)36-26-12-19(2)38-39-26/h5,7,12-13,15-18,20H,4,6,8-11H2,1-3H3,(H2,36,37,38,39)/t18-,20?,30?/m1/s1.
What are the key properties of 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile?
5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile has a molecular weight of 574.64 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[(4R)-4-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]pentanoyl]-4-methoxycyclohexyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 155329739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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