(3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine

C18H20ClFN6 — CID 155381685

IUPAC(3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine
SMILESN[C@H]1CCN(c2cc3c(cnn3-c3cnn(C4CC4)c3)cc2Cl)C[C@H]1F
InChIInChI=1S/C18H20ClFN6/c19-14-5-11-7-23-26(13-8-22-25(9-13)12-1-2-12)17(11)6-18(14)24-4-3-16(21)15(20)10-24/h5-9,12,15-16H,1-4,10,21H2/t15-,16+/m1/s1
InChIKeyLTOJDEBULVQFGS-CVEARBPZSA-N
MW374.85 g/mol
LogP3.09
Rot. Bonds3

About (3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine

(3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine (PubChem CID 155381685) has the molecular formula C18H20ClFN6 and a molecular weight of 374.85 g/mol. Its IUPAC name is (3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine
PubChem CID155381685
Molecular FormulaC18H20ClFN6
Molecular Weight374.85 g/mol
Exact Mass374.14
IUPAC Name(3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine
SMILESN[C@H]1CCN(c2cc3c(cnn3-c3cnn(C4CC4)c3)cc2Cl)C[C@H]1F
InChIInChI=1S/C18H20ClFN6/c19-14-5-11-7-23-26(13-8-22-25(9-13)12-1-2-12)17(11)6-18(14)24-4-3-16(21)15(20)10-24/h5-9,12,15-16H,1-4,10,21H2/t15-,16+/m1/s1
InChIKeyLTOJDEBULVQFGS-CVEARBPZSA-N
XLogP3.09
TPSA64.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine?
The IUPAC name of (3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine (CID 155381685) is (3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine.
What is the SMILES notation for (3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine?
The canonical SMILES for (3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine is N[C@H]1CCN(c2cc3c(cnn3-c3cnn(C4CC4)c3)cc2Cl)C[C@H]1F.
What is the InChIKey of (3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine?
The InChIKey is LTOJDEBULVQFGS-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20ClFN6/c19-14-5-11-7-23-26(13-8-22-25(9-13)12-1-2-12)17(11)6-18(14)24-4-3-16(21)15(20)10-24/h5-9,12,15-16H,1-4,10,21H2/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine?
(3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine has a molecular weight of 374.85 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine is sourced from PubChem (CID 155381685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).