(6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide

C18H17BrFN7O — CID 155778254

IUPAC(6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide
SMILESC[C@H]1c2[nH]nc(-c3ncccn3)c2CN(C(=O)Nc2ccnc(Br)c2F)[C@H]1C
InChIInChI=1S/C18H17BrFN7O/c1-9-10(2)27(18(28)24-12-4-7-21-16(19)13(12)20)8-11-14(9)25-26-15(11)17-22-5-3-6-23-17/h3-7,9-10H,8H2,1-2H3,(H,25,26)(H,21,24,28)/t9-,10+/m1/s1
InChIKeyPQHNSDFCSJJZCC-ZJUUUORDSA-N
MW446.28 g/mol
LogP3.70
Rot. Bonds2

About (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide

(6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide (PubChem CID 155778254) has the molecular formula C18H17BrFN7O and a molecular weight of 446.28 g/mol. Its IUPAC name is (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide
PubChem CID155778254
Molecular FormulaC18H17BrFN7O
Molecular Weight446.28 g/mol
Exact Mass445.07
IUPAC Name(6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide
SMILESC[C@H]1c2[nH]nc(-c3ncccn3)c2CN(C(=O)Nc2ccnc(Br)c2F)[C@H]1C
InChIInChI=1S/C18H17BrFN7O/c1-9-10(2)27(18(28)24-12-4-7-21-16(19)13(12)20)8-11-14(9)25-26-15(11)17-22-5-3-6-23-17/h3-7,9-10H,8H2,1-2H3,(H,25,26)(H,21,24,28)/t9-,10+/m1/s1
InChIKeyPQHNSDFCSJJZCC-ZJUUUORDSA-N
XLogP3.70
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide with MolForge

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Related Compounds

3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45107770
3-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45108081
[4-(5-Bromo-3-isopropyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-(1-methyl-piperidin-4-yl)-amine
CID 49840035
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 49840306
3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949700
3-[3-fluoro-6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949769
3-[3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949780
3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949822
US11111247, Example 8
CID 146449040
US11111247, Example 23
CID 146478679
1-[2-amino-1-(4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536047
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(2-methoxypyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536106

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide?
The IUPAC name of (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide (CID 155778254) is (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide.
What is the SMILES notation for (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide?
The canonical SMILES for (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide is C[C@H]1c2[nH]nc(-c3ncccn3)c2CN(C(=O)Nc2ccnc(Br)c2F)[C@H]1C.
What is the InChIKey of (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide?
The InChIKey is PQHNSDFCSJJZCC-ZJUUUORDSA-N. The full InChI is InChI=1S/C18H17BrFN7O/c1-9-10(2)27(18(28)24-12-4-7-21-16(19)13(12)20)8-11-14(9)25-26-15(11)17-22-5-3-6-23-17/h3-7,9-10H,8H2,1-2H3,(H,25,26)(H,21,24,28)/t9-,10+/m1/s1.
What are the key properties of (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide?
(6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide has a molecular weight of 446.28 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-N-(2-bromo-3-fluoro-4-pyridinyl)-6,7-dimethyl-3-pyrimidin-2-yl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide is sourced from PubChem (CID 155778254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).