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

C27H28ClFN6O — CID 135298107

IUPAC5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCNCC4)nc3)c2c1
InChIInChI=1S/C27H28ClFN6O/c1-16-13-31-15-22(28)27(16)17(2)36-20-4-5-24-21(11-20)25(35-34-24)12-23(29)18-3-6-26(32-14-18)33-19-7-9-30-10-8-19/h3-6,11-15,17,19,30H,7-10H2,1-2H3,(H,32,33)(H,34,35)/b23-12-/t17-/m1/s1
InChIKeyHPMKYUAMBRZWOS-NSTHGIQOSA-N
MW507.01 g/mol
LogP6.09
Rot. Bonds7

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

5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine (PubChem CID 135298107) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 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-piperidin-4-ylpyridin-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-piperidin-4-ylpyridin-2-amine
PubChem CID135298107
Molecular FormulaC27H28ClFN6O
Molecular Weight507.01 g/mol
Exact Mass506.20
IUPAC Name5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCNCC4)nc3)c2c1
InChIInChI=1S/C27H28ClFN6O/c1-16-13-31-15-22(28)27(16)17(2)36-20-4-5-24-21(11-20)25(35-34-24)12-23(29)18-3-6-26(32-14-18)33-19-7-9-30-10-8-19/h3-6,11-15,17,19,30H,7-10H2,1-2H3,(H,32,33)(H,34,35)/b23-12-/t17-/m1/s1
InChIKeyHPMKYUAMBRZWOS-NSTHGIQOSA-N
XLogP6.09
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-piperidin-4-ylpyridin-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-piperidin-4-ylpyridin-2-amine (CID 135298107) is 5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-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-piperidin-4-ylpyridin-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-piperidin-4-ylpyridin-2-amine is Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCNCC4)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-piperidin-4-ylpyridin-2-amine?
The InChIKey is HPMKYUAMBRZWOS-NSTHGIQOSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c1-16-13-31-15-22(28)27(16)17(2)36-20-4-5-24-21(11-20)25(35-34-24)12-23(29)18-3-6-26(32-14-18)33-19-7-9-30-10-8-19/h3-6,11-15,17,19,30H,7-10H2,1-2H3,(H,32,33)(H,34,35)/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-piperidin-4-ylpyridin-2-amine?
5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine has a molecular weight of 507.01 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 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-piperidin-4-ylpyridin-2-amine is sourced from PubChem (CID 135298107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).