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

C18H16F2N10 — CID 58180077

IUPAC3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine
SMILESNc1ncc(-c2cnn([C@H]3CCNC3)c2)nc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C18H16F2N10/c19-12-2-1-3-14(15(12)20)30-18(26-27-28-30)16-17(21)23-8-13(25-16)10-6-24-29(9-10)11-4-5-22-7-11/h1-3,6,8-9,11,22H,4-5,7H2,(H2,21,23)/t11-/m0/s1
InChIKeyFBOJBWAFVQQKHI-NSHDSACASA-N
MW410.39 g/mol
LogP1.38
Rot. Bonds4

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

3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine (PubChem CID 58180077) has the molecular formula C18H16F2N10 and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine
PubChem CID58180077
Molecular FormulaC18H16F2N10
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine
SMILESNc1ncc(-c2cnn([C@H]3CCNC3)c2)nc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C18H16F2N10/c19-12-2-1-3-14(15(12)20)30-18(26-27-28-30)16-17(21)23-8-13(25-16)10-6-24-29(9-10)11-4-5-22-7-11/h1-3,6,8-9,11,22H,4-5,7H2,(H2,21,23)/t11-/m0/s1
InChIKeyFBOJBWAFVQQKHI-NSHDSACASA-N
XLogP1.38
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.38
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-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine?
The IUPAC name of 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine (CID 58180077) is 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine?
The canonical SMILES for 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine is Nc1ncc(-c2cnn([C@H]3CCNC3)c2)nc1-c1nnnn1-c1cccc(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine?
The InChIKey is FBOJBWAFVQQKHI-NSHDSACASA-N. The full InChI is InChI=1S/C18H16F2N10/c19-12-2-1-3-14(15(12)20)30-18(26-27-28-30)16-17(21)23-8-13(25-16)10-6-24-29(9-10)11-4-5-22-7-11/h1-3,6,8-9,11,22H,4-5,7H2,(H2,21,23)/t11-/m0/s1.
What are the key properties of 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine?
3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine has a molecular weight of 410.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazin-2-amine is sourced from PubChem (CID 58180077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).