5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine

C27H27ClFN5O2 — CID 135298106

IUPAC5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCOCC4)nc3)c2c1
InChIInChI=1S/C27H27ClFN5O2/c1-16-13-30-15-22(28)27(16)17(2)36-20-4-5-24-21(11-20)25(34-33-24)12-23(29)18-3-6-26(31-14-18)32-19-7-9-35-10-8-19/h3-6,11-15,17,19H,7-10H2,1-2H3,(H,31,32)(H,33,34)/b23-12-/t17-/m1/s1
InChIKeyOPLYDDQFZDKMFR-NSTHGIQOSA-N
MW508.00 g/mol
LogP6.51
Rot. Bonds7

About 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine

5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine (PubChem CID 135298106) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine
PubChem CID135298106
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC Name5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCOCC4)nc3)c2c1
InChIInChI=1S/C27H27ClFN5O2/c1-16-13-30-15-22(28)27(16)17(2)36-20-4-5-24-21(11-20)25(34-33-24)12-23(29)18-3-6-26(31-14-18)32-19-7-9-35-10-8-19/h3-6,11-15,17,19H,7-10H2,1-2H3,(H,31,32)(H,33,34)/b23-12-/t17-/m1/s1
InChIKeyOPLYDDQFZDKMFR-NSTHGIQOSA-N
XLogP6.51
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
The IUPAC name of 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine (CID 135298106) is 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
The canonical SMILES for 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine is Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCOCC4)nc3)c2c1.
What is the InChIKey of 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
The InChIKey is OPLYDDQFZDKMFR-NSTHGIQOSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-16-13-30-15-22(28)27(16)17(2)36-20-4-5-24-21(11-20)25(34-33-24)12-23(29)18-3-6-26(31-14-18)32-19-7-9-35-10-8-19/h3-6,11-15,17,19H,7-10H2,1-2H3,(H,31,32)(H,33,34)/b23-12-/t17-/m1/s1.
What are the key properties of 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine has a molecular weight of 508.00 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine is sourced from PubChem (CID 135298106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).