3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C20H23F3N6O2 — CID 138560785

IUPAC3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1cc(N2CC3CCC(C2)N3C(=O)NCC(F)(F)F)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)10-25-19(31)29-12-3-4-13(29)9-28(8-12)15-7-16(27-18(30)11-1-2-11)26-17-14(15)5-6-24-17/h5-7,11-13H,1-4,8-10H2,(H,25,31)(H2,24,26,27,30)
InChIKeySRROPZPNUFKIPF-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.84
Rot. Bonds4

About 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 138560785) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID138560785
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1cc(N2CC3CCC(C2)N3C(=O)NCC(F)(F)F)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)10-25-19(31)29-12-3-4-13(29)9-28(8-12)15-7-16(27-18(30)11-1-2-11)26-17-14(15)5-6-24-17/h5-7,11-13H,1-4,8-10H2,(H,25,31)(H2,24,26,27,30)
InChIKeySRROPZPNUFKIPF-UHFFFAOYSA-N
XLogP2.84
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 138560785) is 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1cc(N2CC3CCC(C2)N3C(=O)NCC(F)(F)F)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is SRROPZPNUFKIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c21-20(22,23)10-25-19(31)29-12-3-4-13(29)9-28(8-12)15-7-16(27-18(30)11-1-2-11)26-17-14(15)5-6-24-17/h5-7,11-13H,1-4,8-10H2,(H,25,31)(H2,24,26,27,30).
What are the key properties of 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 138560785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).