(7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C30H36FN7O4 — CID 169418733

IUPAC(7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(C(=O)c2cnc3cnn(C)c3c2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C30H36FN7O4/c1-18(2)24-16-37(29(41)20-13-26-23(33-14-20)15-34-36(26)3)17-27(39)32-10-4-6-19-8-9-22(31)21(12-19)30(42)38-11-5-7-25(38)28(40)35-24/h8-9,12-15,18,24-25H,4-7,10-11,16-17H2,1-3H3,(H,32,39)(H,35,40)/t24-,25-/m0/s1
InChIKeyCPPGBPYIDCEISX-DQEYMECFSA-N
MW577.66 g/mol
LogP2.06
Rot. Bonds2

About (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 169418733) has the molecular formula C30H36FN7O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

Compound Name(7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
PubChem CID169418733
Molecular FormulaC30H36FN7O4
Molecular Weight577.66 g/mol
Exact Mass577.28
IUPAC Name(7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(C(=O)c2cnc3cnn(C)c3c2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C30H36FN7O4/c1-18(2)24-16-37(29(41)20-13-26-23(33-14-20)15-34-36(26)3)17-27(39)32-10-4-6-19-8-9-22(31)21(12-19)30(42)38-11-5-7-25(38)28(40)35-24/h8-9,12-15,18,24-25H,4-7,10-11,16-17H2,1-3H3,(H,32,39)(H,35,40)/t24-,25-/m0/s1
InChIKeyCPPGBPYIDCEISX-DQEYMECFSA-N
XLogP2.06
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The IUPAC name of (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 169418733) is (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.
What is the SMILES notation for (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The canonical SMILES for (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is CC(C)[C@@H]1CN(C(=O)c2cnc3cnn(C)c3c2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The InChIKey is CPPGBPYIDCEISX-DQEYMECFSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-18(2)24-16-37(29(41)20-13-26-23(33-14-20)15-34-36(26)3)17-27(39)32-10-4-6-19-8-9-22(31)21(12-19)30(42)38-11-5-7-25(38)28(40)35-24/h8-9,12-15,18,24-25H,4-7,10-11,16-17H2,1-3H3,(H,32,39)(H,35,40)/t24-,25-/m0/s1.
What are the key properties of (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
(7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 577.66 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-22-fluoro-12-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 169418733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).