(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H30FN3O9 — CID 155317855

IUPAC(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4cc23)cc1
InChIInChI=1S/C33H30FN3O9/c34-20-5-7-21(8-6-20)36-24-13-19-15-35-37(31-29(40)27(38)28(39)30(46-31)33(43)44)23(19)14-22(24)25(26(36)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42/h1-8,13-15,17,27-31,38-40H,9-12H2,(H,41,42)(H,43,44)/t27-,28-,29+,30-,31?/m0/s1
InChIKeySPDRBCGJCPFBPD-SJXZDAAPSA-N
MW631.61 g/mol
LogP3.44
Rot. Bonds6

About (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 155317855) has the molecular formula C33H30FN3O9 and a molecular weight of 631.61 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID155317855
Molecular FormulaC33H30FN3O9
Molecular Weight631.61 g/mol
Exact Mass631.20
IUPAC Name(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4cc23)cc1
InChIInChI=1S/C33H30FN3O9/c34-20-5-7-21(8-6-20)36-24-13-19-15-35-37(31-29(40)27(38)28(39)30(46-31)33(43)44)23(19)14-22(24)25(26(36)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42/h1-8,13-15,17,27-31,38-40H,9-12H2,(H,41,42)(H,43,44)/t27-,28-,29+,30-,31?/m0/s1
InChIKeySPDRBCGJCPFBPD-SJXZDAAPSA-N
XLogP3.44
TPSA176.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.61
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 155317855) is (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4cc23)cc1.
What is the InChIKey of (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is SPDRBCGJCPFBPD-SJXZDAAPSA-N. The full InChI is InChI=1S/C33H30FN3O9/c34-20-5-7-21(8-6-20)36-24-13-19-15-35-37(31-29(40)27(38)28(39)30(46-31)33(43)44)23(19)14-22(24)25(26(36)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42/h1-8,13-15,17,27-31,38-40H,9-12H2,(H,41,42)(H,43,44)/t27-,28-,29+,30-,31?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 631.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155317855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).