6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine

C21H26ClF4N7O — CID 146329839

IUPAC6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine
SMILESC=C(c1c(NC)cc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc1NC)C(F)(F)F
InChIInChI=1S/C21H26ClF4N7O/c1-11(21(24,25)26)18-14(27-2)6-17(31-20(18)28-3)30-15-7-29-33(19(15)22)16-4-5-32(8-13(16)23)12-9-34-10-12/h6-7,12-13,16H,1,4-5,8-10H2,2-3H3,(H3,27,28,30,31)/t13-,16-/m0/s1
InChIKeyJZHGQJDZVUDSEP-BBRMVZONSA-N
MW503.93 g/mol
LogP4.32
Rot. Bonds7

About 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine

6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine (PubChem CID 146329839) has the molecular formula C21H26ClF4N7O and a molecular weight of 503.93 g/mol. Its IUPAC name is 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine
PubChem CID146329839
Molecular FormulaC21H26ClF4N7O
Molecular Weight503.93 g/mol
Exact Mass503.18
IUPAC Name6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine
SMILESC=C(c1c(NC)cc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc1NC)C(F)(F)F
InChIInChI=1S/C21H26ClF4N7O/c1-11(21(24,25)26)18-14(27-2)6-17(31-20(18)28-3)30-15-7-29-33(19(15)22)16-4-5-32(8-13(16)23)12-9-34-10-12/h6-7,12-13,16H,1,4-5,8-10H2,2-3H3,(H3,27,28,30,31)/t13-,16-/m0/s1
InChIKeyJZHGQJDZVUDSEP-BBRMVZONSA-N
XLogP4.32
TPSA79.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.93
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

5-{5-[1-(Oxetan-3-Yl)piperidin-4-Yl]-1-(Propan-2-Yl)-1h-Pyrazol-3-Yl}-3-(Trifluoromethyl)pyridin-2-Amine
CID 78318990
3-Chloro-5-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
CID 78318992
5-chloro-4-(1-methyl-1H-pyrazol-3-yl)-N-(4-morpholinophenyl)pyridin-2-amine
CID 54584563
3-Chloro-5-[1-(3,3-difluorocyclopentyl)-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]pyridin-2-amine
CID 78318143
US11117892, Example 69
CID 146290548
US11117892, Example 78
CID 146290554
US11117892, Example 79
CID 146290564
US11117892, Example 89
CID 148608311
US11117892, Example 77
CID 146290576
(3S,4R)-N-cyclohexyl-3-methoxy-1-[5-methyl-3-(3-methylpyrazol-1-yl)-2-pyridinyl]piperidin-4-amine
CID 118264141
N-cyclohexyl-3-methoxy-1-[5-methyl-3-(3-methylpyrazol-1-yl)-2-pyridinyl]piperidin-4-amine
CID 129252260
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(2-morpholin-4-yl-3-pyridinyl)methanamine
CID 38051058

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine?
The IUPAC name of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine (CID 146329839) is 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine.
What is the SMILES notation for 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine?
The canonical SMILES for 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine is C=C(c1c(NC)cc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc1NC)C(F)(F)F.
What is the InChIKey of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine?
The InChIKey is JZHGQJDZVUDSEP-BBRMVZONSA-N. The full InChI is InChI=1S/C21H26ClF4N7O/c1-11(21(24,25)26)18-14(27-2)6-17(31-20(18)28-3)30-15-7-29-33(19(15)22)16-4-5-32(8-13(16)23)12-9-34-10-12/h6-7,12-13,16H,1,4-5,8-10H2,2-3H3,(H3,27,28,30,31)/t13-,16-/m0/s1.
What are the key properties of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine?
6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine has a molecular weight of 503.93 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine is sourced from PubChem (CID 146329839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).