1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine

C32H37Cl2FN6O2 — CID 170708866

IUPAC1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine
SMILESCC(C)CNC1(C)CN(c2ncc(-c3nn(C4CCCCO4)c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2F)C1
InChIInChI=1S/C32H37Cl2FN6O2/c1-19(2)13-38-32(4)17-40(18-32)31-26(35)11-21(14-37-31)30-23-12-22(43-20(3)29-24(33)15-36-16-25(29)34)8-9-27(23)41(39-30)28-7-5-6-10-42-28/h8-9,11-12,14-16,19-20,28,38H,5-7,10,13,17-18H2,1-4H3/t20-,28?/m1/s1
InChIKeyLWPOGJUIFNTDNW-HFLPEKOISA-N
MW627.59 g/mol
LogP7.60
Rot. Bonds9

About 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine

1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine (PubChem CID 170708866) has the molecular formula C32H37Cl2FN6O2 and a molecular weight of 627.59 g/mol. Its IUPAC name is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine.

Molecular Properties

Compound Name1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine
PubChem CID170708866
Molecular FormulaC32H37Cl2FN6O2
Molecular Weight627.59 g/mol
Exact Mass626.23
IUPAC Name1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine
SMILESCC(C)CNC1(C)CN(c2ncc(-c3nn(C4CCCCO4)c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2F)C1
InChIInChI=1S/C32H37Cl2FN6O2/c1-19(2)13-38-32(4)17-40(18-32)31-26(35)11-21(14-37-31)30-23-12-22(43-20(3)29-24(33)15-36-16-25(29)34)8-9-27(23)41(39-30)28-7-5-6-10-42-28/h8-9,11-12,14-16,19-20,28,38H,5-7,10,13,17-18H2,1-4H3/t20-,28?/m1/s1
InChIKeyLWPOGJUIFNTDNW-HFLPEKOISA-N
XLogP7.60
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine?
The IUPAC name of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine (CID 170708866) is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine.
What is the SMILES notation for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine?
The canonical SMILES for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine is CC(C)CNC1(C)CN(c2ncc(-c3nn(C4CCCCO4)c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2F)C1.
What is the InChIKey of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine?
The InChIKey is LWPOGJUIFNTDNW-HFLPEKOISA-N. The full InChI is InChI=1S/C32H37Cl2FN6O2/c1-19(2)13-38-32(4)17-40(18-32)31-26(35)11-21(14-37-31)30-23-12-22(43-20(3)29-24(33)15-36-16-25(29)34)8-9-27(23)41(39-30)28-7-5-6-10-42-28/h8-9,11-12,14-16,19-20,28,38H,5-7,10,13,17-18H2,1-4H3/t20-,28?/m1/s1.
What are the key properties of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine?
1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine has a molecular weight of 627.59 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine is sourced from PubChem (CID 170708866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).