9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid

C42H36F2N8O3S — CID 66999998

IUPAC9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](C(=O)N[C@H](C)c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12)N(CC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C42H36F2N8O3S/c1-24(48-40(53)25(2)52(42(54)55)23-35-31-11-5-3-9-29(31)30-10-4-6-12-32(30)35)28-15-14-27(43)21-34(28)33-13-7-8-26-20-37(56-39(26)33)38-36(44)22-46-41(49-38)45-16-18-51-19-17-47-50-51/h3-15,17,19-22,24-25,35H,16,18,23H2,1-2H3,(H,48,53)(H,54,55)(H,45,46,49)/t24-,25-/m1/s1
InChIKeyYJAXZKHFAFMEEE-JWQCQUIFSA-N
MW770.87 g/mol
LogP8.37
Rot. Bonds12

About 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid

9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 66999998) has the molecular formula C42H36F2N8O3S and a molecular weight of 770.87 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID66999998
Molecular FormulaC42H36F2N8O3S
Molecular Weight770.87 g/mol
Exact Mass770.26
IUPAC Name9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](C(=O)N[C@H](C)c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12)N(CC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C42H36F2N8O3S/c1-24(48-40(53)25(2)52(42(54)55)23-35-31-11-5-3-9-29(31)30-10-4-6-12-32(30)35)28-15-14-27(43)21-34(28)33-13-7-8-26-20-37(56-39(26)33)38-36(44)22-46-41(49-38)45-16-18-51-19-17-47-50-51/h3-15,17,19-22,24-25,35H,16,18,23H2,1-2H3,(H,48,53)(H,54,55)(H,45,46,49)/t24-,25-/m1/s1
InChIKeyYJAXZKHFAFMEEE-JWQCQUIFSA-N
XLogP8.37
TPSA138.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.87
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 57445122
5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59272449
2-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]cyclopentan-1-one
CID 67000032
(1R)-1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethanol
CID 25121616
2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol
CID 59332497
5-fluoro-4-[7-[2-fluoro-5-[1-(2-fluoroethylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332531
4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332517
4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 66738350
5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 71050180
5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 25120564
4-[7-(5-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332520
4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 86641881

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid (CID 66999998) is 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid is C[C@H](C(=O)N[C@H](C)c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12)N(CC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is YJAXZKHFAFMEEE-JWQCQUIFSA-N. The full InChI is InChI=1S/C42H36F2N8O3S/c1-24(48-40(53)25(2)52(42(54)55)23-35-31-11-5-3-9-29(31)30-10-4-6-12-32(30)35)28-15-14-27(43)21-34(28)33-13-7-8-26-20-37(56-39(26)33)38-36(44)22-46-41(49-38)45-16-18-51-19-17-47-50-51/h3-15,17,19-22,24-25,35H,16,18,23H2,1-2H3,(H,48,53)(H,54,55)(H,45,46,49)/t24-,25-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid?
9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 770.87 g/mol, XLogP of 8.37, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl-[(2R)-1-[[(1R)-1-[4-fluoro-2-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenyl]ethyl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 66999998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).