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

C22H23F3N6OS — CID 158019168

IUPAC(6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane
SMILESCc1nc(CCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)[C@@H]1CCCN21.S
InChIInChI=1S/C22H21F3N6O.H2S/c1-12-20-21(31-6-2-3-17(31)22(32)29-20)28-18(27-12)5-4-13-9-26-30(10-13)11-14-7-15(23)19(25)16(24)8-14;/h7-10,17H,2-6,11H2,1H3,(H,29,32);1H2/t17-;/m0./s1
InChIKeyFFVUWVPHPIZABW-LMOVPXPDSA-N
MW476.53 g/mol
LogP3.27
Rot. Bonds5

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

(6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane (PubChem CID 158019168) has the molecular formula C22H23F3N6OS and a molecular weight of 476.53 g/mol. Its IUPAC name is (6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane.

Molecular Properties

Compound Name(6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane
PubChem CID158019168
Molecular FormulaC22H23F3N6OS
Molecular Weight476.53 g/mol
Exact Mass476.16
IUPAC Name(6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane
SMILESCc1nc(CCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)[C@@H]1CCCN21.S
InChIInChI=1S/C22H21F3N6O.H2S/c1-12-20-21(31-6-2-3-17(31)22(32)29-20)28-18(27-12)5-4-13-9-26-30(10-13)11-14-7-15(23)19(25)16(24)8-14;/h7-10,17H,2-6,11H2,1H3,(H,29,32);1H2/t17-;/m0./s1
InChIKeyFFVUWVPHPIZABW-LMOVPXPDSA-N
XLogP3.27
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane?
The IUPAC name of (6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane (CID 158019168) is (6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane.
What is the SMILES notation for (6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane?
The canonical SMILES for (6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane is Cc1nc(CCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)[C@@H]1CCCN21.S.
What is the InChIKey of (6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane?
The InChIKey is FFVUWVPHPIZABW-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H21F3N6O.H2S/c1-12-20-21(31-6-2-3-17(31)22(32)29-20)28-18(27-12)5-4-13-9-26-30(10-13)11-14-7-15(23)19(25)16(24)8-14;/h7-10,17H,2-6,11H2,1H3,(H,29,32);1H2/t17-;/m0./s1.
What are the key properties of (6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane?
(6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane has a molecular weight of 476.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane is sourced from PubChem (CID 158019168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).