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

C32H35Cl2FN6O3 — CID 170708761

IUPAC1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(oxan-4-yl)azetidin-3-amine
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CC(N)(C4CCOCC4)C3)c(F)c1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H35Cl2FN6O3/c1-19(29-24(33)15-37-16-25(29)34)44-22-5-6-27-23(13-22)30(39-41(27)28-4-2-3-9-43-28)20-12-26(35)31(38-14-20)40-17-32(36,18-40)21-7-10-42-11-8-21/h5-6,12-16,19,21,28H,2-4,7-11,17-18,36H2,1H3/t19-,28?/m1/s1
InChIKeyQKHYEWIVJDUWEW-OJQMSQGESA-N
MW641.58 g/mol
LogP6.72
Rot. Bonds7

About 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(oxan-4-yl)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-(oxan-4-yl)azetidin-3-amine (PubChem CID 170708761) has the molecular formula C32H35Cl2FN6O3 and a molecular weight of 641.58 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-(oxan-4-yl)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-(oxan-4-yl)azetidin-3-amine
PubChem CID170708761
Molecular FormulaC32H35Cl2FN6O3
Molecular Weight641.58 g/mol
Exact Mass640.21
IUPAC Name1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(oxan-4-yl)azetidin-3-amine
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CC(N)(C4CCOCC4)C3)c(F)c1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H35Cl2FN6O3/c1-19(29-24(33)15-37-16-25(29)34)44-22-5-6-27-23(13-22)30(39-41(27)28-4-2-3-9-43-28)20-12-26(35)31(38-14-20)40-17-32(36,18-40)21-7-10-42-11-8-21/h5-6,12-16,19,21,28H,2-4,7-11,17-18,36H2,1H3/t19-,28?/m1/s1
InChIKeyQKHYEWIVJDUWEW-OJQMSQGESA-N
XLogP6.72
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.58
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)azetidin-3-amine (CID 170708761) is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)azetidin-3-amine is C[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CC(N)(C4CCOCC4)C3)c(F)c1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.
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-(oxan-4-yl)azetidin-3-amine?
The InChIKey is QKHYEWIVJDUWEW-OJQMSQGESA-N. The full InChI is InChI=1S/C32H35Cl2FN6O3/c1-19(29-24(33)15-37-16-25(29)34)44-22-5-6-27-23(13-22)30(39-41(27)28-4-2-3-9-43-28)20-12-26(35)31(38-14-20)40-17-32(36,18-40)21-7-10-42-11-8-21/h5-6,12-16,19,21,28H,2-4,7-11,17-18,36H2,1H3/t19-,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-(oxan-4-yl)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-(oxan-4-yl)azetidin-3-amine has a molecular weight of 641.58 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(oxan-4-yl)azetidin-3-amine is sourced from PubChem (CID 170708761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).