3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine

C20H19F2N9 — CID 66867963

IUPAC3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(CC3CCCN3)c2)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C20H19F2N9/c21-16-4-1-5-17(18(16)22)31-20(27-28-29-31)15-7-12(8-25-19(15)23)13-9-26-30(10-13)11-14-3-2-6-24-14/h1,4-5,7-10,14,24H,2-3,6,11H2,(H2,23,25)
InChIKeyPBYCBWJFKDECPD-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.20
Rot. Bonds5

About 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine

3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 66867963) has the molecular formula C20H19F2N9 and a molecular weight of 423.43 g/mol. Its IUPAC name is 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine
PubChem CID66867963
Molecular FormulaC20H19F2N9
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(CC3CCCN3)c2)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C20H19F2N9/c21-16-4-1-5-17(18(16)22)31-20(27-28-29-31)15-7-12(8-25-19(15)23)13-9-26-30(10-13)11-14-3-2-6-24-14/h1,4-5,7-10,14,24H,2-3,6,11H2,(H2,23,25)
InChIKeyPBYCBWJFKDECPD-UHFFFAOYSA-N
XLogP2.20
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine (CID 66867963) is 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine is Nc1ncc(-c2cnn(CC3CCCN3)c2)cc1-c1nnnn1-c1cccc(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is PBYCBWJFKDECPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N9/c21-16-4-1-5-17(18(16)22)31-20(27-28-29-31)15-7-12(8-25-19(15)23)13-9-26-30(10-13)11-14-3-2-6-24-14/h1,4-5,7-10,14,24H,2-3,6,11H2,(H2,23,25).
What are the key properties of 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine?
3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 423.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-(pyrrolidin-2-ylmethyl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 66867963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).