(1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine

C22H22F2N6O — CID 118663619

IUPAC(1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine
SMILESCCC[C@H](N)c1cccc(-c2cc(OC)c3cnn(-c4nccc(C(F)F)n4)c3c2)n1
InChIInChI=1S/C22H22F2N6O/c1-3-5-15(25)17-7-4-6-16(28-17)13-10-19-14(20(11-13)31-2)12-27-30(19)22-26-9-8-18(29-22)21(23)24/h4,6-12,15,21H,3,5,25H2,1-2H3/t15-/m0/s1
InChIKeyBWMBXXREDPCVBJ-HNNXBMFYSA-N
MW424.46 g/mol
LogP4.62
Rot. Bonds7

About (1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine

(1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine (PubChem CID 118663619) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is (1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine
PubChem CID118663619
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name(1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine
SMILESCCC[C@H](N)c1cccc(-c2cc(OC)c3cnn(-c4nccc(C(F)F)n4)c3c2)n1
InChIInChI=1S/C22H22F2N6O/c1-3-5-15(25)17-7-4-6-16(28-17)13-10-19-14(20(11-13)31-2)12-27-30(19)22-26-9-8-18(29-22)21(23)24/h4,6-12,15,21H,3,5,25H2,1-2H3/t15-/m0/s1
InChIKeyBWMBXXREDPCVBJ-HNNXBMFYSA-N
XLogP4.62
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Sgc-clk-1
CID 6539389
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 33
CID 6539375
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Pyrazolo[1,5-b]pyridazine deriv. 39
CID 6539381
Pyrazolo[1,5-b]pyridazine deriv. 40
CID 6539382
Pyrazolo[1,5-b]pyridazine deriv. 41
CID 6539383
Pyrazolo[1,5-b]pyridazine deriv. 42
CID 6539384
Pyrazolo[1,5-b]pyridazine deriv. 46
CID 6539388
Pyrazolo[1,5-b]pyridazine deriv. 49
CID 6539391

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine?
The IUPAC name of (1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine (CID 118663619) is (1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine.
What is the SMILES notation for (1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine?
The canonical SMILES for (1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine is CCC[C@H](N)c1cccc(-c2cc(OC)c3cnn(-c4nccc(C(F)F)n4)c3c2)n1.
What is the InChIKey of (1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine?
The InChIKey is BWMBXXREDPCVBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-3-5-15(25)17-7-4-6-16(28-17)13-10-19-14(20(11-13)31-2)12-27-30(19)22-26-9-8-18(29-22)21(23)24/h4,6-12,15,21H,3,5,25H2,1-2H3/t15-/m0/s1.
What are the key properties of (1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine?
(1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine has a molecular weight of 424.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[1-[4-(difluoromethyl)pyrimidin-2-yl]-4-methoxyindazol-6-yl]-2-pyridinyl]butan-1-amine is sourced from PubChem (CID 118663619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).