9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

C41H44F2N6O4 — CID 139534560

IUPAC9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC5(CC4)CCN(C(=O)O)CC5)cc3)cc12
InChIInChI=1S/C41H44F2N6O4/c1-25-31(21-29(42)22-34(25)47-38(50)30-9-8-28(20-33(30)43)40(2,3)53)36-32-23-35(46-37(32)45-24-44-36)27-6-4-26(5-7-27)10-15-48-16-11-41(12-17-48)13-18-49(19-14-41)39(51)52/h4-9,20-24,53H,10-19H2,1-3H3,(H,47,50)(H,51,52)(H,44,45,46)
InChIKeyCCLQEMNZFFCQHY-UHFFFAOYSA-N
MW722.84 g/mol
LogP7.76
Rot. Bonds8

About 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 139534560) has the molecular formula C41H44F2N6O4 and a molecular weight of 722.84 g/mol. Its IUPAC name is 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
PubChem CID139534560
Molecular FormulaC41H44F2N6O4
Molecular Weight722.84 g/mol
Exact Mass722.34
IUPAC Name9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC5(CC4)CCN(C(=O)O)CC5)cc3)cc12
InChIInChI=1S/C41H44F2N6O4/c1-25-31(21-29(42)22-34(25)47-38(50)30-9-8-28(20-33(30)43)40(2,3)53)36-32-23-35(46-37(32)45-24-44-36)27-6-4-26(5-7-27)10-15-48-16-11-41(12-17-48)13-18-49(19-14-41)39(51)52/h4-9,20-24,53H,10-19H2,1-3H3,(H,47,50)(H,51,52)(H,44,45,46)
InChIKeyCCLQEMNZFFCQHY-UHFFFAOYSA-N
XLogP7.76
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (CID 139534560) is 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC5(CC4)CCN(C(=O)O)CC5)cc3)cc12.
What is the InChIKey of 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is CCLQEMNZFFCQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N6O4/c1-25-31(21-29(42)22-34(25)47-38(50)30-9-8-28(20-33(30)43)40(2,3)53)36-32-23-35(46-37(32)45-24-44-36)27-6-4-26(5-7-27)10-15-48-16-11-41(12-17-48)13-18-49(19-14-41)39(51)52/h4-9,20-24,53H,10-19H2,1-3H3,(H,47,50)(H,51,52)(H,44,45,46).
What are the key properties of 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 722.84 g/mol, XLogP of 7.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 139534560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).