10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

C33H21FN4S — CID 140951862

IUPAC10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESFC(c1cccc(-n2cccn2)c1)c1ccc2c3ccc4sc5ccccc5c4c3n(-c3ccccn3)c2c1
InChIInChI=1S/C33H21FN4S/c34-32(21-7-5-8-23(19-21)37-18-6-17-36-37)22-12-13-24-25-14-15-29-31(26-9-1-2-10-28(26)39-29)33(25)38(27(24)20-22)30-11-3-4-16-35-30/h1-20,32H
InChIKeyBCYKVNCBUSECFP-UHFFFAOYSA-N
MW524.62 g/mol
LogP8.79
Rot. Bonds4

About 10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 140951862) has the molecular formula C33H21FN4S and a molecular weight of 524.62 g/mol. Its IUPAC name is 10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
PubChem CID140951862
Molecular FormulaC33H21FN4S
Molecular Weight524.62 g/mol
Exact Mass524.15
IUPAC Name10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESFC(c1cccc(-n2cccn2)c1)c1ccc2c3ccc4sc5ccccc5c4c3n(-c3ccccn3)c2c1
InChIInChI=1S/C33H21FN4S/c34-32(21-7-5-8-23(19-21)37-18-6-17-36-37)22-12-13-24-25-14-15-29-31(26-9-1-2-10-28(26)39-29)33(25)38(27(24)20-22)30-11-3-4-16-35-30/h1-20,32H
InChIKeyBCYKVNCBUSECFP-UHFFFAOYSA-N
XLogP8.79
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-6-(1-methylindazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968187
N-methyl-6-(2-methylindazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968188
5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 58346457
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346557
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-piperidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 58346619
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 58346629
N-[2-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346699
4-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346751
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346757
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59380369
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59380467
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 67313886

Frequently Asked Questions

What is the IUPAC name of 10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (CID 140951862) is 10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is FC(c1cccc(-n2cccn2)c1)c1ccc2c3ccc4sc5ccccc5c4c3n(-c3ccccn3)c2c1.
What is the InChIKey of 10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is BCYKVNCBUSECFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21FN4S/c34-32(21-7-5-8-23(19-21)37-18-6-17-36-37)22-12-13-24-25-14-15-29-31(26-9-1-2-10-28(26)39-29)33(25)38(27(24)20-22)30-11-3-4-16-35-30/h1-20,32H.
What are the key properties of 10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 524.62 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[fluoro-(3-pyrazol-1-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 140951862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).