3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine

C19H18ClFN10 — CID 58179807

IUPAC3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine
SMILESNc1ncc(-c2cnn([C@H]3CCCNC3)c2)nc1-c1nnnn1-c1cccc(Cl)c1F
InChIInChI=1S/C19H18ClFN10/c20-13-4-1-5-15(16(13)21)31-19(27-28-29-31)17-18(22)24-9-14(26-17)11-7-25-30(10-11)12-3-2-6-23-8-12/h1,4-5,7,9-10,12,23H,2-3,6,8H2,(H2,22,24)/t12-/m0/s1
InChIKeyXNQGCOQSXSYTRY-LBPRGKRZSA-N
MW440.87 g/mol
LogP2.28
Rot. Bonds4

About 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine

3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine (PubChem CID 58179807) has the molecular formula C19H18ClFN10 and a molecular weight of 440.87 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine
PubChem CID58179807
Molecular FormulaC19H18ClFN10
Molecular Weight440.87 g/mol
Exact Mass440.14
IUPAC Name3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine
SMILESNc1ncc(-c2cnn([C@H]3CCCNC3)c2)nc1-c1nnnn1-c1cccc(Cl)c1F
InChIInChI=1S/C19H18ClFN10/c20-13-4-1-5-15(16(13)21)31-19(27-28-29-31)17-18(22)24-9-14(26-17)11-7-25-30(10-11)12-3-2-6-23-8-12/h1,4-5,7,9-10,12,23H,2-3,6,8H2,(H2,22,24)/t12-/m0/s1
InChIKeyXNQGCOQSXSYTRY-LBPRGKRZSA-N
XLogP2.28
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine?
The IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine (CID 58179807) is 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine?
The canonical SMILES for 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine is Nc1ncc(-c2cnn([C@H]3CCCNC3)c2)nc1-c1nnnn1-c1cccc(Cl)c1F.
What is the InChIKey of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine?
The InChIKey is XNQGCOQSXSYTRY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClFN10/c20-13-4-1-5-15(16(13)21)31-19(27-28-29-31)17-18(22)24-9-14(26-17)11-7-25-30(10-11)12-3-2-6-23-8-12/h1,4-5,7,9-10,12,23H,2-3,6,8H2,(H2,22,24)/t12-/m0/s1.
What are the key properties of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine?
3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine has a molecular weight of 440.87 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-[(3S)-piperidin-3-yl]pyrazol-4-yl]pyrazin-2-amine is sourced from PubChem (CID 58179807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).