(6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one

C21H20F3N7O — CID 166645180

IUPAC(6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)[C@H]1CCCN21
InChIInChI=1S/C21H20F3N7O/c1-11-18-19(31-4-2-3-16(31)20(32)28-18)29-21(27-11)25-7-13-8-26-30(10-13)9-12-5-14(22)17(24)15(23)6-12/h5-6,8,10,16H,2-4,7,9H2,1H3,(H,28,32)(H,25,27,29)/t16-/m1/s1
InChIKeyLZIPADHRFUCGKS-MRXNPFEDSA-N
MW443.43 g/mol
LogP2.98
Rot. Bonds5

About (6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one

(6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one (PubChem CID 166645180) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is (6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name(6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
PubChem CID166645180
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name(6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)[C@H]1CCCN21
InChIInChI=1S/C21H20F3N7O/c1-11-18-19(31-4-2-3-16(31)20(32)28-18)29-21(27-11)25-7-13-8-26-30(10-13)9-12-5-14(22)17(24)15(23)6-12/h5-6,8,10,16H,2-4,7,9H2,1H3,(H,28,32)(H,25,27,29)/t16-/m1/s1
InChIKeyLZIPADHRFUCGKS-MRXNPFEDSA-N
XLogP2.98
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
The IUPAC name of (6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one (CID 166645180) is (6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one.
What is the SMILES notation for (6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
The canonical SMILES for (6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one is Cc1nc(NCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)[C@H]1CCCN21.
What is the InChIKey of (6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
The InChIKey is LZIPADHRFUCGKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-11-18-19(31-4-2-3-16(31)20(32)28-18)29-21(27-11)25-7-13-8-26-30(10-13)9-12-5-14(22)17(24)15(23)6-12/h5-6,8,10,16H,2-4,7,9H2,1H3,(H,28,32)(H,25,27,29)/t16-/m1/s1.
What are the key properties of (6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one?
(6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one has a molecular weight of 443.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one is sourced from PubChem (CID 166645180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).