3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide

C22H19FN6O2S — CID 175679664

IUPAC3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(F)cc1-c1cnccc1C(=O)Nc1nnc(C2C[C@H]2c2ccn(C)n2)s1
InChIInChI=1S/C22H19FN6O2S/c1-29-8-6-18(28-29)14-10-16(14)21-26-27-22(32-21)25-20(30)13-5-7-24-11-17(13)15-9-12(23)3-4-19(15)31-2/h3-9,11,14,16H,10H2,1-2H3,(H,25,27,30)/t14-,16?/m1/s1
InChIKeyKZPPFRRUVQSORT-IURRXHLWSA-N
MW450.50 g/mol
LogP4.00
Rot. Bonds6

About 3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide

3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide (PubChem CID 175679664) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
PubChem CID175679664
Molecular FormulaC22H19FN6O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Name3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(F)cc1-c1cnccc1C(=O)Nc1nnc(C2C[C@H]2c2ccn(C)n2)s1
InChIInChI=1S/C22H19FN6O2S/c1-29-8-6-18(28-29)14-10-16(14)21-26-27-22(32-21)25-20(30)13-5-7-24-11-17(13)15-9-12(23)3-4-19(15)31-2/h3-9,11,14,16H,10H2,1-2H3,(H,25,27,30)/t14-,16?/m1/s1
InChIKeyKZPPFRRUVQSORT-IURRXHLWSA-N
XLogP4.00
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 1036901
CID 1036901
CID 118211492
CID 118211492
CID 155549004
CID 155549004
CID 171490645
CID 171490645
CID 124170882
CID 124170882
CID 74982615
CID 74982615
CID 89596883
CID 89596883
CID 90165791
CID 90165791
CID 118640353
CID 118640353
CID 118640970
CID 118640970
CID 118646436
CID 118646436
CID 118646516
CID 118646516

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide (CID 175679664) is 3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide is COc1ccc(F)cc1-c1cnccc1C(=O)Nc1nnc(C2C[C@H]2c2ccn(C)n2)s1.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is KZPPFRRUVQSORT-IURRXHLWSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c1-29-8-6-18(28-29)14-10-16(14)21-26-27-22(32-21)25-20(30)13-5-7-24-11-17(13)15-9-12(23)3-4-19(15)31-2/h3-9,11,14,16H,10H2,1-2H3,(H,25,27,30)/t14-,16?/m1/s1.
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?
3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)-N-[5-[(2R)-2-(1-methylpyrazol-3-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 175679664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).