N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine

C31H30ClF2N7O2 — CID 118962738

IUPACN-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine
SMILESCOCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCNCC4)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C31H30ClF2N7O2/c1-42-12-13-43-20-14-25(33)23(26(34)15-20)18-41-28-5-3-2-4-21(28)29(40-41)31-37-16-22(19-6-9-35-10-7-19)30(39-31)38-27-8-11-36-17-24(27)32/h2-5,8,11,14-17,19,35H,6-7,9-10,12-13,18H2,1H3,(H,36,37,38,39)
InChIKeyLEXYYVUKVANWHO-UHFFFAOYSA-N
MW606.08 g/mol
LogP6.10
Rot. Bonds10

About N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine

N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine (PubChem CID 118962738) has the molecular formula C31H30ClF2N7O2 and a molecular weight of 606.08 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine
PubChem CID118962738
Molecular FormulaC31H30ClF2N7O2
Molecular Weight606.08 g/mol
Exact Mass605.21
IUPAC NameN-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine
SMILESCOCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCNCC4)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C31H30ClF2N7O2/c1-42-12-13-43-20-14-25(33)23(26(34)15-20)18-41-28-5-3-2-4-21(28)29(40-41)31-37-16-22(19-6-9-35-10-7-19)30(39-31)38-27-8-11-36-17-24(27)32/h2-5,8,11,14-17,19,35H,6-7,9-10,12-13,18H2,1H3,(H,36,37,38,39)
InChIKeyLEXYYVUKVANWHO-UHFFFAOYSA-N
XLogP6.10
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.08
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine (CID 118962738) is N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine is COCCOc1cc(F)c(Cn2nc(-c3ncc(C4CCNCC4)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1.
What is the InChIKey of N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine?
The InChIKey is LEXYYVUKVANWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N7O2/c1-42-12-13-43-20-14-25(33)23(26(34)15-20)18-41-28-5-3-2-4-21(28)29(40-41)31-37-16-22(19-6-9-35-10-7-19)30(39-31)38-27-8-11-36-17-24(27)32/h2-5,8,11,14-17,19,35H,6-7,9-10,12-13,18H2,1H3,(H,36,37,38,39).
What are the key properties of N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine?
N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine has a molecular weight of 606.08 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyridinyl)-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-piperidin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 118962738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).