5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C39H46F2N10O4 — CID 123762602

IUPAC5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCNC(=O)N1CCN2N=C(c3ccc(CCC4(NC(=O)N5CCn6nc(-c7cccc(F)c7)c(C(N)=O)c6C5)CC5CCC(C5)C4)c(F)c3)C(C(N)=O)C2C1
InChIInChI=1S/C39H46F2N10O4/c1-44-37(54)48-11-13-50-29(20-48)32(36(43)53)34(47-50)26-8-7-24(28(41)17-26)9-10-39(18-22-5-6-23(15-22)19-39)45-38(55)49-12-14-51-30(21-49)31(35(42)52)33(46-51)25-3-2-4-27(40)16-25/h2-4,7-8,16-17,22-23,29,32H,5-6,9-15,18-21H2,1H3,(H2,42,52)(H2,43,53)(H,44,54)(H,45,55)
InChIKeyUVDWLSNSQNIHTH-UHFFFAOYSA-N
MW756.86 g/mol
LogP3.18
Rot. Bonds8

About 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 123762602) has the molecular formula C39H46F2N10O4 and a molecular weight of 756.86 g/mol. Its IUPAC name is 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID123762602
Molecular FormulaC39H46F2N10O4
Molecular Weight756.86 g/mol
Exact Mass756.37
IUPAC Name5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCNC(=O)N1CCN2N=C(c3ccc(CCC4(NC(=O)N5CCn6nc(-c7cccc(F)c7)c(C(N)=O)c6C5)CC5CCC(C5)C4)c(F)c3)C(C(N)=O)C2C1
InChIInChI=1S/C39H46F2N10O4/c1-44-37(54)48-11-13-50-29(20-48)32(36(43)53)34(47-50)26-8-7-24(28(41)17-26)9-10-39(18-22-5-6-23(15-22)19-39)45-38(55)49-12-14-51-30(21-49)31(35(42)52)33(46-51)25-3-2-4-27(40)16-25/h2-4,7-8,16-17,22-23,29,32H,5-6,9-15,18-21H2,1H3,(H2,42,52)(H2,43,53)(H,44,54)(H,45,55)
InChIKeyUVDWLSNSQNIHTH-UHFFFAOYSA-N
XLogP3.18
TPSA184.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.86
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9598423, Example 6
CID 91758754
US9598423, Example 101
CID 118061479
US9598423, Example 100
CID 118061527
US9598423, Example 17
CID 118061674
US9598423, Example 81
CID 118061879
US9598423, Example 99
CID 118061917
US9598423, Example 14
CID 118062158
US9598423, Example 25
CID 118062193
US9598423, Example 2
CID 118062369
US9598423, Example 11
CID 118062921
US9598423, Example 3
CID 118069140
US9598423, Example 5
CID 118069143

Frequently Asked Questions

What is the IUPAC name of 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 123762602) is 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CNC(=O)N1CCN2N=C(c3ccc(CCC4(NC(=O)N5CCn6nc(-c7cccc(F)c7)c(C(N)=O)c6C5)CC5CCC(C5)C4)c(F)c3)C(C(N)=O)C2C1.
What is the InChIKey of 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is UVDWLSNSQNIHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F2N10O4/c1-44-37(54)48-11-13-50-29(20-48)32(36(43)53)34(47-50)26-8-7-24(28(41)17-26)9-10-39(18-22-5-6-23(15-22)19-39)45-38(55)49-12-14-51-30(21-49)31(35(42)52)33(46-51)25-3-2-4-27(40)16-25/h2-4,7-8,16-17,22-23,29,32H,5-6,9-15,18-21H2,1H3,(H2,42,52)(H2,43,53)(H,44,54)(H,45,55).
What are the key properties of 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 756.86 g/mol, XLogP of 3.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-[2-[4-[3-carbamoyl-5-(methylcarbamoyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]ethyl]-3-bicyclo[3.2.1]octanyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 123762602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).