trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine

C19H19ClFN3 — CID 124677349

IUPACtrans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine
SMILESN[C@@H]1CCC[C@@H](c2cc3c(-c4cccc(F)c4)c(Cl)cnc3[nH]2)C1
InChIInChI=1S/C19H19ClFN3/c20-16-10-23-19-15(18(16)12-4-1-5-13(21)7-12)9-17(24-19)11-3-2-6-14(22)8-11/h1,4-5,7,9-11,14H,2-3,6,8,22H2,(H,23,24)/t11-,14-/m1/s1
InChIKeyDKTNYYYSTIHWKL-BXUZGUMPSA-N
MW343.83 g/mol
LogP5.01
Rot. Bonds2

About trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine

trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine (PubChem CID 124677349) has the molecular formula C19H19ClFN3 and a molecular weight of 343.83 g/mol. Its IUPAC name is trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine
PubChem CID124677349
Molecular FormulaC19H19ClFN3
Molecular Weight343.83 g/mol
Exact Mass343.13
IUPAC Nametrans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine
SMILESN[C@@H]1CCC[C@@H](c2cc3c(-c4cccc(F)c4)c(Cl)cnc3[nH]2)C1
InChIInChI=1S/C19H19ClFN3/c20-16-10-23-19-15(18(16)12-4-1-5-13(21)7-12)9-17(24-19)11-3-2-6-14(22)8-11/h1,4-5,7,9-11,14H,2-3,6,8,22H2,(H,23,24)/t11-,14-/m1/s1
InChIKeyDKTNYYYSTIHWKL-BXUZGUMPSA-N
XLogP5.01
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.83
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine?
The IUPAC name of trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine (CID 124677349) is trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine?
The canonical SMILES for trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine is N[C@@H]1CCC[C@@H](c2cc3c(-c4cccc(F)c4)c(Cl)cnc3[nH]2)C1.
What is the InChIKey of trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine?
The InChIKey is DKTNYYYSTIHWKL-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H19ClFN3/c20-16-10-23-19-15(18(16)12-4-1-5-13(21)7-12)9-17(24-19)11-3-2-6-14(22)8-11/h1,4-5,7,9-11,14H,2-3,6,8,22H2,(H,23,24)/t11-,14-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine?
trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine has a molecular weight of 343.83 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[5-chloro-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 124677349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).