(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C27H22ClF5N10O — CID 129242892

IUPAC(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@]1(c2ccc(CCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C27H22ClF5N10O/c1-25(14-5-2-13(3-6-14)4-9-18-38-41-42-39-18)19-21(34)35-23(36-22(19)37-24(25)44)20-16-8-7-15(28)12-17(16)43(40-20)11-10-26(29,30)27(31,32)33/h2-3,5-8,12H,4,9-11H2,1H3,(H,38,39,41,42)(H3,34,35,36,37,44)/t25-/m0/s1
InChIKeyVFJXGBAEVAQCOD-VWLOTQADSA-N
MW632.99 g/mol
LogP4.87
Rot. Bonds8

About (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129242892) has the molecular formula C27H22ClF5N10O and a molecular weight of 632.99 g/mol. Its IUPAC name is (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129242892
Molecular FormulaC27H22ClF5N10O
Molecular Weight632.99 g/mol
Exact Mass632.16
IUPAC Name(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@]1(c2ccc(CCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C27H22ClF5N10O/c1-25(14-5-2-13(3-6-14)4-9-18-38-41-42-39-18)19-21(34)35-23(36-22(19)37-24(25)44)20-16-8-7-15(28)12-17(16)43(40-20)11-10-26(29,30)27(31,32)33/h2-3,5-8,12H,4,9-11H2,1H3,(H,38,39,41,42)(H3,34,35,36,37,44)/t25-/m0/s1
InChIKeyVFJXGBAEVAQCOD-VWLOTQADSA-N
XLogP4.87
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.99
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129242892) is (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is C[C@@]1(c2ccc(CCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VFJXGBAEVAQCOD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22ClF5N10O/c1-25(14-5-2-13(3-6-14)4-9-18-38-41-42-39-18)19-21(34)35-23(36-22(19)37-24(25)44)20-16-8-7-15(28)12-17(16)43(40-20)11-10-26(29,30)27(31,32)33/h2-3,5-8,12H,4,9-11H2,1H3,(H,38,39,41,42)(H3,34,35,36,37,44)/t25-/m0/s1.
What are the key properties of (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 632.99 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129242892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).