3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine

C20H19F2N9O — CID 25258047

IUPAC3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cnn([C@@H]4CCNC4)c3)cnc2N)c(F)c1F
InChIInChI=1S/C20H19F2N9O/c1-32-16-3-2-15(17(21)18(16)22)31-20(27-28-29-31)14-6-11(7-25-19(14)23)12-8-26-30(10-12)13-4-5-24-9-13/h2-3,6-8,10,13,24H,4-5,9H2,1H3,(H2,23,25)/t13-/m1/s1
InChIKeyHWCKVMXBBXLKJK-CYBMUJFWSA-N
MW439.43 g/mol
LogP1.99
Rot. Bonds5

About 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine

3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 25258047) has the molecular formula C20H19F2N9O and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine
PubChem CID25258047
Molecular FormulaC20H19F2N9O
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cnn([C@@H]4CCNC4)c3)cnc2N)c(F)c1F
InChIInChI=1S/C20H19F2N9O/c1-32-16-3-2-15(17(21)18(16)22)31-20(27-28-29-31)14-6-11(7-25-19(14)23)12-8-26-30(10-12)13-4-5-24-9-13/h2-3,6-8,10,13,24H,4-5,9H2,1H3,(H2,23,25)/t13-/m1/s1
InChIKeyHWCKVMXBBXLKJK-CYBMUJFWSA-N
XLogP1.99
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine (CID 25258047) is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine is COc1ccc(-n2nnnc2-c2cc(-c3cnn([C@@H]4CCNC4)c3)cnc2N)c(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is HWCKVMXBBXLKJK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19F2N9O/c1-32-16-3-2-15(17(21)18(16)22)31-20(27-28-29-31)14-6-11(7-25-19(14)23)12-8-26-30(10-12)13-4-5-24-9-13/h2-3,6-8,10,13,24H,4-5,9H2,1H3,(H2,23,25)/t13-/m1/s1.
What are the key properties of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine?
3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 439.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 25258047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).