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

C32H31FN8S — CID 58346619

IUPACN-[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
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CCc4c-6cnn4CCN4CCCCC4)ccc32)c1
InChIInChI=1S/C32H31FN8S/c33-23-6-4-5-21(15-23)19-41-27-9-7-24(16-22(27)17-36-41)38-31-29-25-8-10-28-26(30(25)42-32(29)35-20-34-31)18-37-40(28)14-13-39-11-2-1-3-12-39/h4-7,9,15-18,20H,1-3,8,10-14,19H2,(H,34,35,38)
InChIKeyXRMOMLHTAUWOJS-UHFFFAOYSA-N
MW578.72 g/mol
LogP6.42
Rot. Bonds7

About 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

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 (PubChem CID 58346619) has the molecular formula C32H31FN8S and a molecular weight of 578.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58346619
Molecular FormulaC32H31FN8S
Molecular Weight578.72 g/mol
Exact Mass578.24
IUPAC NameN-[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
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CCc4c-6cnn4CCN4CCCCC4)ccc32)c1
InChIInChI=1S/C32H31FN8S/c33-23-6-4-5-21(15-23)19-41-27-9-7-24(16-22(27)17-36-41)38-31-29-25-8-10-28-26(30(25)42-32(29)35-20-34-31)18-37-40(28)14-13-39-11-2-1-3-12-39/h4-7,9,15-18,20H,1-3,8,10-14,19H2,(H,34,35,38)
InChIKeyXRMOMLHTAUWOJS-UHFFFAOYSA-N
XLogP6.42
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

1-((1H-pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CID 91667931
6-N-(2-anilinoethyl)-4-N-(1H-indol-5-yl)-6-N-pyrrol-1-ylthieno[3,2-d]pyrimidine-4,6-diamine
CID 44316765
1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 90453274
4-methyl-1-(1H-pyrazol-5-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636540
6-[4-amino-3-(7-fluoro-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 145973949
2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 155535362
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine
CID 11225077
(2R)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine
CID 89596560
N-(3-fluoro-4-(1H-pyrazol-4-yl)phenyl)-2-(2-(thiazol-2-yl)-1H-indol-6-yl)pyrimidin-4-amine
CID 139465591
US11613531, Example 274
CID 137527528
5-[2-[[1-[2-(Dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 168867745
(2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine
CID 127024272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CCc4c-6cnn4CCN4CCCCC4)ccc32)c1.
What is the InChIKey of 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?
The InChIKey is XRMOMLHTAUWOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8S/c33-23-6-4-5-21(15-23)19-41-27-9-7-24(16-22(27)17-36-41)38-31-29-25-8-10-28-26(30(25)42-32(29)35-20-34-31)18-37-40(28)14-13-39-11-2-1-3-12-39/h4-7,9,15-18,20H,1-3,8,10-14,19H2,(H,34,35,38).
What are the key properties of 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?
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 has a molecular weight of 578.72 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58346619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).