N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide

C18H23FN6OS — CID 146531534

IUPACN-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
SMILESCN1C[C@@H](c2cc(NC(=O)c3ccn(C)n3)ccc2F)N=C(N)C(C)(C)S1
InChIInChI=1S/C18H23FN6OS/c1-18(2)17(20)22-15(10-25(4)27-18)12-9-11(5-6-13(12)19)21-16(26)14-7-8-24(3)23-14/h5-9,15H,10H2,1-4H3,(H2,20,22)(H,21,26)/t15-/m0/s1
InChIKeyFHEPYNFYCPYIFN-HNNXBMFYSA-N
MW390.49 g/mol
LogP2.58
Rot. Bonds3

About N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide

N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 146531534) has the molecular formula C18H23FN6OS and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
PubChem CID146531534
Molecular FormulaC18H23FN6OS
Molecular Weight390.49 g/mol
Exact Mass390.16
IUPAC NameN-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
SMILESCN1C[C@@H](c2cc(NC(=O)c3ccn(C)n3)ccc2F)N=C(N)C(C)(C)S1
InChIInChI=1S/C18H23FN6OS/c1-18(2)17(20)22-15(10-25(4)27-18)12-9-11(5-6-13(12)19)21-16(26)14-7-8-24(3)23-14/h5-9,15H,10H2,1-4H3,(H2,20,22)(H,21,26)/t15-/m0/s1
InChIKeyFHEPYNFYCPYIFN-HNNXBMFYSA-N
XLogP2.58
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6-amino-3,3-difluoro-5-methyl-4,5-dihydro-2H-pyridin-2-yl)-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 126591031
N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 155543145
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 53241553
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 130394739
N-[3-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methylpyridine-2-carboxamide;methanamine
CID 144715703
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CID 103116113
(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103122273
N-(3,4-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 573313
N-(4-chloro-3-hydroxyphenyl)-1-methylpyrazole-3-carboxamide
CID 103119634
N-(4-bromo-3-chlorophenyl)-1-methylpyrazole-3-carboxamide
CID 103824695
N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide (CID 146531534) is N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide is CN1C[C@@H](c2cc(NC(=O)c3ccn(C)n3)ccc2F)N=C(N)C(C)(C)S1.
What is the InChIKey of N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is FHEPYNFYCPYIFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23FN6OS/c1-18(2)17(20)22-15(10-25(4)27-18)12-9-11(5-6-13(12)19)21-16(26)14-7-8-24(3)23-14/h5-9,15H,10H2,1-4H3,(H2,20,22)(H,21,26)/t15-/m0/s1.
What are the key properties of N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide?
N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 146531534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).