CID 171408859

C30H30BCl2N6O3 — CID 171408859

IUPAC—
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1ccc(N3CC4CC(C3)N4[B]C=O)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C30H30BCl2N6O3/c1-18(29-24(32)13-34-14-25(29)33)42-22-6-7-26-23(11-22)30(36-39(26)28-4-2-3-9-41-28)19-5-8-27(35-12-19)37-15-20-10-21(16-37)38(20)31-17-40/h5-8,11-14,17-18,20-21,28H,2-4,9-10,15-16H2,1H3/t18-,20?,21?,28?/m1/s1
InChIKeyDHUCVKNDAACQEX-SOILWWKBSA-N
MW604.33 g/mol
LogP5.71
Rot. Bonds8

About CID 171408859

CID 171408859 (PubChem CID 171408859) has the molecular formula C30H30BCl2N6O3 and a molecular weight of 604.33 g/mol.

Molecular Properties

Compound NameCID 171408859
PubChem CID171408859
Molecular FormulaC30H30BCl2N6O3
Molecular Weight604.33 g/mol
Exact Mass603.18
IUPAC Name—
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1ccc(N3CC4CC(C3)N4[B]C=O)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C30H30BCl2N6O3/c1-18(29-24(32)13-34-14-25(29)33)42-22-6-7-26-23(11-22)30(36-39(26)28-4-2-3-9-41-28)19-5-8-27(35-12-19)37-15-20-10-21(16-37)38(20)31-17-40/h5-8,11-14,17-18,20-21,28H,2-4,9-10,15-16H2,1H3/t18-,20?,21?,28?/m1/s1
InChIKeyDHUCVKNDAACQEX-SOILWWKBSA-N
XLogP5.71
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.33
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-3-pyridinyl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 156565616
3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 169101649
3-(6-chloro-3-pyridinyl)-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 156578188
methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate
CID 135298188
1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine
CID 170288490
2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol
CID 170708748
5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
CID 177249712
1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine
CID 170708915
[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol
CID 134593757
6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-fluoro-6-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole;5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-fluoro-6-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1-(oxan-2-yl)indazole
CID 176890257
[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methanamine
CID 135298161
5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 162373759

Frequently Asked Questions

What is the IUPAC name of CID 171408859?
The IUPAC name of CID 171408859 (CID 171408859) is not available.
What is the SMILES notation for CID 171408859?
The canonical SMILES for CID 171408859 is C[C@@H](Oc1ccc2c(c1)c(-c1ccc(N3CC4CC(C3)N4[B]C=O)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.
What is the InChIKey of CID 171408859?
The InChIKey is DHUCVKNDAACQEX-SOILWWKBSA-N. The full InChI is InChI=1S/C30H30BCl2N6O3/c1-18(29-24(32)13-34-14-25(29)33)42-22-6-7-26-23(11-22)30(36-39(26)28-4-2-3-9-41-28)19-5-8-27(35-12-19)37-15-20-10-21(16-37)38(20)31-17-40/h5-8,11-14,17-18,20-21,28H,2-4,9-10,15-16H2,1H3/t18-,20?,21?,28?/m1/s1.
What are the key properties of CID 171408859?
CID 171408859 has a molecular weight of 604.33 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171408859 is sourced from PubChem (CID 171408859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).