2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C48H48F2N12O5S — CID 156515923

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc([C@H]3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)C[C@H]3F)cc21
InChIInChI=1S/C48H48F2N12O5S/c1-56-39-23-29(6-9-33(39)44(55-56)61-15-11-40(63)53-48(61)67)32-10-14-57(25-37(32)50)26-41(64)59-18-16-58(17-19-59)31-7-4-28(5-8-31)30-21-34-35(36(49)22-30)24-62(46(34)66)43(45(65)54-47-51-12-20-68-47)42-38-3-2-13-60(38)27-52-42/h4-9,12,20-23,27,32,37,43H,2-3,10-11,13-19,24-26H2,1H3,(H,51,54,65)(H,53,63,67)/t32-,37-,43?/m1/s1
InChIKeyOXRHDYJNBQQRMJ-KHGGHUJKSA-N
MW943.05 g/mol
LogP5.24
Rot. Bonds10

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156515923) has the molecular formula C48H48F2N12O5S and a molecular weight of 943.05 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156515923
Molecular FormulaC48H48F2N12O5S
Molecular Weight943.05 g/mol
Exact Mass942.36
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc([C@H]3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)C[C@H]3F)cc21
InChIInChI=1S/C48H48F2N12O5S/c1-56-39-23-29(6-9-33(39)44(55-56)61-15-11-40(63)53-48(61)67)32-10-14-57(25-37(32)50)26-41(64)59-18-16-58(17-19-59)31-7-4-28(5-8-31)30-21-34-35(36(49)22-30)24-62(46(34)66)43(45(65)54-47-51-12-20-68-47)42-38-3-2-13-60(38)27-52-42/h4-9,12,20-23,27,32,37,43H,2-3,10-11,13-19,24-26H2,1H3,(H,51,54,65)(H,53,63,67)/t32-,37-,43?/m1/s1
InChIKeyOXRHDYJNBQQRMJ-KHGGHUJKSA-N
XLogP5.24
TPSA174.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.05
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156515923) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc([C@H]3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)C[C@H]3F)cc21.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is OXRHDYJNBQQRMJ-KHGGHUJKSA-N. The full InChI is InChI=1S/C48H48F2N12O5S/c1-56-39-23-29(6-9-33(39)44(55-56)61-15-11-40(63)53-48(61)67)32-10-14-57(25-37(32)50)26-41(64)59-18-16-58(17-19-59)31-7-4-28(5-8-31)30-21-34-35(36(49)22-30)24-62(46(34)66)43(45(65)54-47-51-12-20-68-47)42-38-3-2-13-60(38)27-52-42/h4-9,12,20-23,27,32,37,43H,2-3,10-11,13-19,24-26H2,1H3,(H,51,54,65)(H,53,63,67)/t32-,37-,43?/m1/s1.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 943.05 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[(3S,4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156515923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).