1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol

C27H27ClFN5O2 — CID 135298100

IUPAC1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCC(O)C4)nc3)c2c1
InChIInChI=1S/C27H27ClFN5O2/c1-16-11-30-13-23(28)27(16)17(2)36-21-5-6-25-22(9-21)26(33-32-25)10-24(29)18-3-4-19(31-12-18)14-34-8-7-20(35)15-34/h3-6,9-13,17,20,35H,7-8,14-15H2,1-2H3,(H,32,33)/b24-10-/t17-,20?/m1/s1
InChIKeyYOCKLEOCCMGZFV-RUFSHVLMSA-N
MW508.00 g/mol
LogP5.49
Rot. Bonds7

About 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol

1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol (PubChem CID 135298100) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
PubChem CID135298100
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC Name1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCC(O)C4)nc3)c2c1
InChIInChI=1S/C27H27ClFN5O2/c1-16-11-30-13-23(28)27(16)17(2)36-21-5-6-25-22(9-21)26(33-32-25)10-24(29)18-3-4-19(31-12-18)14-34-8-7-20(35)15-34/h3-6,9-13,17,20,35H,7-8,14-15H2,1-2H3,(H,32,33)/b24-10-/t17-,20?/m1/s1
InChIKeyYOCKLEOCCMGZFV-RUFSHVLMSA-N
XLogP5.49
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol (CID 135298100) is 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol is Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCC(O)C4)nc3)c2c1.
What is the InChIKey of 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
The InChIKey is YOCKLEOCCMGZFV-RUFSHVLMSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-16-11-30-13-23(28)27(16)17(2)36-21-5-6-25-22(9-21)26(33-32-25)10-24(29)18-3-4-19(31-12-18)14-34-8-7-20(35)15-34/h3-6,9-13,17,20,35H,7-8,14-15H2,1-2H3,(H,32,33)/b24-10-/t17-,20?/m1/s1.
What are the key properties of 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol has a molecular weight of 508.00 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 135298100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).