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

C30H24ClFN10O — CID 129242889

IUPAC(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]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(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C30H24ClFN10O/c1-30(18-9-6-16(7-10-18)8-13-23-37-40-41-38-23)24-26(33)34-28(35-27(24)36-29(30)43)25-20-12-11-19(31)14-22(20)42(39-25)15-17-4-2-3-5-21(17)32/h2-7,9-12,14H,8,13,15H2,1H3,(H,37,38,40,41)(H3,33,34,35,36,43)/t30-/m0/s1
InChIKeyVMVSUWMJQZEXHG-PMERELPUSA-N
MW595.04 g/mol
LogP4.47
Rot. Bonds7

About (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]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-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129242889) has the molecular formula C30H24ClFN10O and a molecular weight of 595.04 g/mol. Its IUPAC name is (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]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-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129242889
Molecular FormulaC30H24ClFN10O
Molecular Weight595.04 g/mol
Exact Mass594.18
IUPAC Name(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]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(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C30H24ClFN10O/c1-30(18-9-6-16(7-10-18)8-13-23-37-40-41-38-23)24-26(33)34-28(35-27(24)36-29(30)43)25-20-12-11-19(31)14-22(20)42(39-25)15-17-4-2-3-5-21(17)32/h2-7,9-12,14H,8,13,15H2,1H3,(H,37,38,40,41)(H3,33,34,35,36,43)/t30-/m0/s1
InChIKeyVMVSUWMJQZEXHG-PMERELPUSA-N
XLogP4.47
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.04
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

sGC activator 1
CID 129242560
US10030027, Example 33B
CID 129242533
US10030027, Example 34AA
CID 129242607
US10030027, Example 58B
CID 129242614
US10030027, Example 27B
CID 129242640
US10030027, Example 108B
CID 129242666
US10030027, Example 76B
CID 129242668
US10030027, Example 140A
CID 129242689
US10030027, Example 238A
CID 129242692
US10030027, Example 41B
CID 129242705
US10030027, Example 47B
CID 129242712
US10030027, Example 157A
CID 129242719

Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]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-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129242889) is (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]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-[(2-fluorophenyl)methyl]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-[(2-fluorophenyl)methyl]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(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]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 VMVSUWMJQZEXHG-PMERELPUSA-N. The full InChI is InChI=1S/C30H24ClFN10O/c1-30(18-9-6-16(7-10-18)8-13-23-37-40-41-38-23)24-26(33)34-28(35-27(24)36-29(30)43)25-20-12-11-19(31)14-22(20)42(39-25)15-17-4-2-3-5-21(17)32/h2-7,9-12,14H,8,13,15H2,1H3,(H,37,38,40,41)(H3,33,34,35,36,43)/t30-/m0/s1.
What are the key properties of (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]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-[(2-fluorophenyl)methyl]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 595.04 g/mol, XLogP of 4.47, 7 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-[(2-fluorophenyl)methyl]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 129242889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).