(2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol

C25H24Cl2FN5O2 — CID 134593778

IUPAC(2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN[C@@H](C)CO)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24Cl2FN5O2/c1-14(13-34)30-10-17-4-3-16(9-31-17)7-22(28)25-19-8-18(5-6-23(19)32-33-25)35-15(2)24-20(26)11-29-12-21(24)27/h3-9,11-12,14-15,30,34H,10,13H2,1-2H3,(H,32,33)/b22-7-/t14-,15?/m0/s1
InChIKeyYBTCZYNRWJRFLT-ZIGTYNMFSA-N
MW516.40 g/mol
LogP5.74
Rot. Bonds9

About (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol

(2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol (PubChem CID 134593778) has the molecular formula C25H24Cl2FN5O2 and a molecular weight of 516.40 g/mol. Its IUPAC name is (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol
PubChem CID134593778
Molecular FormulaC25H24Cl2FN5O2
Molecular Weight516.40 g/mol
Exact Mass515.13
IUPAC Name(2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN[C@@H](C)CO)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24Cl2FN5O2/c1-14(13-34)30-10-17-4-3-16(9-31-17)7-22(28)25-19-8-18(5-6-23(19)32-33-25)35-15(2)24-20(26)11-29-12-21(24)27/h3-9,11-12,14-15,30,34H,10,13H2,1-2H3,(H,32,33)/b22-7-/t14-,15?/m0/s1
InChIKeyYBTCZYNRWJRFLT-ZIGTYNMFSA-N
XLogP5.74
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol?
The IUPAC name of (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol (CID 134593778) is (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol is CC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN[C@@H](C)CO)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol?
The InChIKey is YBTCZYNRWJRFLT-ZIGTYNMFSA-N. The full InChI is InChI=1S/C25H24Cl2FN5O2/c1-14(13-34)30-10-17-4-3-16(9-31-17)7-22(28)25-19-8-18(5-6-23(19)32-33-25)35-15(2)24-20(26)11-29-12-21(24)27/h3-9,11-12,14-15,30,34H,10,13H2,1-2H3,(H,32,33)/b22-7-/t14-,15?/m0/s1.
What are the key properties of (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol?
(2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol has a molecular weight of 516.40 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methylamino]propan-1-ol is sourced from PubChem (CID 134593778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).