(13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

C22H20F2N6O2 — CID 155396450

IUPAC(13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(O)Nc4cnn(Cc5ccc(F)cc5F)c4)nc3n21
InChIInChI=1S/C22H20F2N6O2/c1-12-8-25-22(32)19-6-13-3-5-18(28-20(13)30(12)19)21(31)27-16-9-26-29(11-16)10-14-2-4-15(23)7-17(14)24/h2-7,9,11-12,21,27,31H,8,10H2,1H3,(H,25,32)/t12-,21?/m1/s1
InChIKeyDDZXWWGGWMZRKW-FXADVQPWSA-N
MW438.44 g/mol
LogP2.97
Rot. Bonds5

About (13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

(13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (PubChem CID 155396450) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is (13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.

Molecular Properties

Compound Name(13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
PubChem CID155396450
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name(13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(O)Nc4cnn(Cc5ccc(F)cc5F)c4)nc3n21
InChIInChI=1S/C22H20F2N6O2/c1-12-8-25-22(32)19-6-13-3-5-18(28-20(13)30(12)19)21(31)27-16-9-26-29(11-16)10-14-2-4-15(23)7-17(14)24/h2-7,9,11-12,21,27,31H,8,10H2,1H3,(H,25,32)/t12-,21?/m1/s1
InChIKeyDDZXWWGGWMZRKW-FXADVQPWSA-N
XLogP2.97
TPSA97.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The IUPAC name of (13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (CID 155396450) is (13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.
What is the SMILES notation for (13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The canonical SMILES for (13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is C[C@@H]1CNC(=O)c2cc3ccc(C(O)Nc4cnn(Cc5ccc(F)cc5F)c4)nc3n21.
What is the InChIKey of (13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The InChIKey is DDZXWWGGWMZRKW-FXADVQPWSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-12-8-25-22(32)19-6-13-3-5-18(28-20(13)30(12)19)21(31)27-16-9-26-29(11-16)10-14-2-4-15(23)7-17(14)24/h2-7,9,11-12,21,27,31H,8,10H2,1H3,(H,25,32)/t12-,21?/m1/s1.
What are the key properties of (13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
(13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one has a molecular weight of 438.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is sourced from PubChem (CID 155396450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).