(3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

C25H23F2N7O3 — CID 175123690

IUPAC(3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
SMILESCc1ccc2c(N)c(F)ccc2c1Oc1nnccc1-c1ccnc(N[C@H]2C[C@H](F)CN(C(=O)O)C2)n1
InChIInChI=1S/C25H23F2N7O3/c1-13-2-3-16-17(4-5-19(27)21(16)28)22(13)37-23-18(6-9-30-33-23)20-7-8-29-24(32-20)31-15-10-14(26)11-34(12-15)25(35)36/h2-9,14-15H,10-12,28H2,1H3,(H,35,36)(H,29,31,32)/t14-,15-/m0/s1
InChIKeyKYOGKSRGTKSPRG-GJZGRUSLSA-N
MW507.50 g/mol
LogP4.41
Rot. Bonds5

About (3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

(3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (PubChem CID 175123690) has the molecular formula C25H23F2N7O3 and a molecular weight of 507.50 g/mol. Its IUPAC name is (3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
PubChem CID175123690
Molecular FormulaC25H23F2N7O3
Molecular Weight507.50 g/mol
Exact Mass507.18
IUPAC Name(3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
SMILESCc1ccc2c(N)c(F)ccc2c1Oc1nnccc1-c1ccnc(N[C@H]2C[C@H](F)CN(C(=O)O)C2)n1
InChIInChI=1S/C25H23F2N7O3/c1-13-2-3-16-17(4-5-19(27)21(16)28)22(13)37-23-18(6-9-30-33-23)20-7-8-29-24(32-20)31-15-10-14(26)11-34(12-15)25(35)36/h2-9,14-15H,10-12,28H2,1H3,(H,35,36)(H,29,31,32)/t14-,15-/m0/s1
InChIKeyKYOGKSRGTKSPRG-GJZGRUSLSA-N
XLogP4.41
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (CID 175123690) is (3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is Cc1ccc2c(N)c(F)ccc2c1Oc1nnccc1-c1ccnc(N[C@H]2C[C@H](F)CN(C(=O)O)C2)n1.
What is the InChIKey of (3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The InChIKey is KYOGKSRGTKSPRG-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H23F2N7O3/c1-13-2-3-16-17(4-5-19(27)21(16)28)22(13)37-23-18(6-9-30-33-23)20-7-8-29-24(32-20)31-15-10-14(26)11-34(12-15)25(35)36/h2-9,14-15H,10-12,28H2,1H3,(H,35,36)(H,29,31,32)/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
(3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid has a molecular weight of 507.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 175123690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).