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

C21H19ClF2N6 — CID 118663954

IUPAC(1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine
SMILESCCC[C@H](N)c1cccc(-c2cc(Cl)c3cnn(-c4nccc(C(F)F)n4)c3c2)n1
InChIInChI=1S/C21H19ClF2N6/c1-2-4-15(25)17-6-3-5-16(28-17)12-9-14(22)13-11-27-30(19(13)10-12)21-26-8-7-18(29-21)20(23)24/h3,5-11,15,20H,2,4,25H2,1H3/t15-/m0/s1
InChIKeyWVAJKCOHKSQDFF-HNNXBMFYSA-N
MW428.87 g/mol
LogP5.27
Rot. Bonds6

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

(1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine (PubChem CID 118663954) has the molecular formula C21H19ClF2N6 and a molecular weight of 428.87 g/mol. Its IUPAC name is (1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine
PubChem CID118663954
Molecular FormulaC21H19ClF2N6
Molecular Weight428.87 g/mol
Exact Mass428.13
IUPAC Name(1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine
SMILESCCC[C@H](N)c1cccc(-c2cc(Cl)c3cnn(-c4nccc(C(F)F)n4)c3c2)n1
InChIInChI=1S/C21H19ClF2N6/c1-2-4-15(25)17-6-3-5-16(28-17)12-9-14(22)13-11-27-30(19(13)10-12)21-26-8-7-18(29-21)20(23)24/h3,5-11,15,20H,2,4,25H2,1H3/t15-/m0/s1
InChIKeyWVAJKCOHKSQDFF-HNNXBMFYSA-N
XLogP5.27
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
The IUPAC name of (1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine (CID 118663954) is (1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine.
What is the SMILES notation for (1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
The canonical SMILES for (1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine is CCC[C@H](N)c1cccc(-c2cc(Cl)c3cnn(-c4nccc(C(F)F)n4)c3c2)n1.
What is the InChIKey of (1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
The InChIKey is WVAJKCOHKSQDFF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19ClF2N6/c1-2-4-15(25)17-6-3-5-16(28-17)12-9-14(22)13-11-27-30(19(13)10-12)21-26-8-7-18(29-21)20(23)24/h3,5-11,15,20H,2,4,25H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine?
(1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine has a molecular weight of 428.87 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[4-chloro-1-[4-(difluoromethyl)pyrimidin-2-yl]indazol-6-yl]-2-pyridinyl]butan-1-amine is sourced from PubChem (CID 118663954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).