4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

C27H30F3N5O4S — CID 166992713

IUPAC4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESCOc1cc(S(=O)(=O)N2CCC(N3CC4OC[C@H]43)CC2)ccc1Nc1cc(C2CC2)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C27H30F3N5O4S/c1-38-22-10-17(40(36,37)34-8-6-16(7-9-34)35-13-23-21(35)14-39-23)4-5-20(22)32-24-11-18(15-2-3-15)25-19(27(28,29)30)12-31-26(25)33-24/h4-5,10-12,15-16,21,23H,2-3,6-9,13-14H2,1H3,(H2,31,32,33)/t21-,23?/m1/s1
InChIKeyZAUUEWWDWUJHKY-FKHAVUOCSA-N
MW577.63 g/mol
LogP4.45
Rot. Bonds7

About 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 166992713) has the molecular formula C27H30F3N5O4S and a molecular weight of 577.63 g/mol. Its IUPAC name is 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound Name4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
PubChem CID166992713
Molecular FormulaC27H30F3N5O4S
Molecular Weight577.63 g/mol
Exact Mass577.20
IUPAC Name4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESCOc1cc(S(=O)(=O)N2CCC(N3CC4OC[C@H]43)CC2)ccc1Nc1cc(C2CC2)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C27H30F3N5O4S/c1-38-22-10-17(40(36,37)34-8-6-16(7-9-34)35-13-23-21(35)14-39-23)4-5-20(22)32-24-11-18(15-2-3-15)25-19(27(28,29)30)12-31-26(25)33-24/h4-5,10-12,15-16,21,23H,2-3,6-9,13-14H2,1H3,(H2,31,32,33)/t21-,23?/m1/s1
InChIKeyZAUUEWWDWUJHKY-FKHAVUOCSA-N
XLogP4.45
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 166992713) is 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine is COc1cc(S(=O)(=O)N2CCC(N3CC4OC[C@H]43)CC2)ccc1Nc1cc(C2CC2)c2c(C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is ZAUUEWWDWUJHKY-FKHAVUOCSA-N. The full InChI is InChI=1S/C27H30F3N5O4S/c1-38-22-10-17(40(36,37)34-8-6-16(7-9-34)35-13-23-21(35)14-39-23)4-5-20(22)32-24-11-18(15-2-3-15)25-19(27(28,29)30)12-31-26(25)33-24/h4-5,10-12,15-16,21,23H,2-3,6-9,13-14H2,1H3,(H2,31,32,33)/t21-,23?/m1/s1.
What are the key properties of 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 577.63 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[2-methoxy-4-[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 166992713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).