(3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol

C27H29Cl2N5O2 — CID 155420639

IUPAC(3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCC(Cc1ccc(CN2CC[C@H](O)C2)nc1)c1[nH]nc2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIInChI=1S/C27H29Cl2N5O2/c1-16(9-18-3-4-19(31-11-18)14-34-8-7-20(35)15-34)27-22-10-21(5-6-25(22)32-33-27)36-17(2)26-23(28)12-30-13-24(26)29/h3-6,10-13,16-17,20,35H,7-9,14-15H2,1-2H3,(H,32,33)/t16?,17-,20+/m1/s1
InChIKeySMOUPYJEKKOGJI-HXCIKOOASA-N
MW526.47 g/mol
LogP5.71
Rot. Bonds8

About (3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol

(3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol (PubChem CID 155420639) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is (3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
PubChem CID155420639
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC Name(3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCC(Cc1ccc(CN2CC[C@H](O)C2)nc1)c1[nH]nc2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIInChI=1S/C27H29Cl2N5O2/c1-16(9-18-3-4-19(31-11-18)14-34-8-7-20(35)15-34)27-22-10-21(5-6-25(22)32-33-27)36-17(2)26-23(28)12-30-13-24(26)29/h3-6,10-13,16-17,20,35H,7-9,14-15H2,1-2H3,(H,32,33)/t16?,17-,20+/m1/s1
InChIKeySMOUPYJEKKOGJI-HXCIKOOASA-N
XLogP5.71
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol (CID 155420639) is (3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol is CC(Cc1ccc(CN2CC[C@H](O)C2)nc1)c1[nH]nc2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12.
What is the InChIKey of (3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
The InChIKey is SMOUPYJEKKOGJI-HXCIKOOASA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c1-16(9-18-3-4-19(31-11-18)14-34-8-7-20(35)15-34)27-22-10-21(5-6-25(22)32-33-27)36-17(2)26-23(28)12-30-13-24(26)29/h3-6,10-13,16-17,20,35H,7-9,14-15H2,1-2H3,(H,32,33)/t16?,17-,20+/m1/s1.
What are the key properties of (3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
(3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol has a molecular weight of 526.47 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]propyl]-2-pyridinyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155420639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).