2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C51H51F3N12O5S — CID 156505588

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-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(C(=O)CN4CCC5(CC4)CN(c4ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc4)C5)CC3(F)F)cc21
InChIInChI=1S/C51H51F3N12O5S/c1-60-40-23-31(6-9-34(40)45(59-60)65-17-11-41(67)57-49(65)71)37-10-16-62(28-51(37,53)54)42(68)25-61-18-12-50(13-19-61)26-64(27-50)33-7-4-30(5-8-33)32-21-35-36(38(52)22-32)24-66(47(35)70)44(46(69)58-48-55-14-20-72-48)43-39-3-2-15-63(39)29-56-43/h4-9,14,20-23,29,37,44H,2-3,10-13,15-19,24-28H2,1H3,(H,55,58,69)(H,57,67,71)/t37-,44?/m1/s1
InChIKeyZOLXNTGMUBEMTE-AWSVAJQLSA-N
MW1001.11 g/mol
LogP6.31
Rot. Bonds10

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-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-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156505588) has the molecular formula C51H51F3N12O5S and a molecular weight of 1001.11 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-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-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156505588
Molecular FormulaC51H51F3N12O5S
Molecular Weight1001.11 g/mol
Exact Mass1000.38
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-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(C(=O)CN4CCC5(CC4)CN(c4ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc4)C5)CC3(F)F)cc21
InChIInChI=1S/C51H51F3N12O5S/c1-60-40-23-31(6-9-34(40)45(59-60)65-17-11-41(67)57-49(65)71)37-10-16-62(28-51(37,53)54)42(68)25-61-18-12-50(13-19-61)26-64(27-50)33-7-4-30(5-8-33)32-21-35-36(38(52)22-32)24-66(47(35)70)44(46(69)58-48-55-14-20-72-48)43-39-3-2-15-63(39)29-56-43/h4-9,14,20-23,29,37,44H,2-3,10-13,15-19,24-28H2,1H3,(H,55,58,69)(H,57,67,71)/t37-,44?/m1/s1
InChIKeyZOLXNTGMUBEMTE-AWSVAJQLSA-N
XLogP6.31
TPSA174.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.11
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-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-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-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-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505588) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-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-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-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-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-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(C(=O)CN4CCC5(CC4)CN(c4ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc4)C5)CC3(F)F)cc21.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ZOLXNTGMUBEMTE-AWSVAJQLSA-N. The full InChI is InChI=1S/C51H51F3N12O5S/c1-60-40-23-31(6-9-34(40)45(59-60)65-17-11-41(67)57-49(65)71)37-10-16-62(28-51(37,53)54)42(68)25-61-18-12-50(13-19-61)26-64(27-50)33-7-4-30(5-8-33)32-21-35-36(38(52)22-32)24-66(47(35)70)44(46(69)58-48-55-14-20-72-48)43-39-3-2-15-63(39)29-56-43/h4-9,14,20-23,29,37,44H,2-3,10-13,15-19,24-28H2,1H3,(H,55,58,69)(H,57,67,71)/t37-,44?/m1/s1.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-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-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 1001.11 g/mol, XLogP of 6.31, 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-[7-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156505588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).