6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

C26H31F3N6O4S — CID 163482030

IUPAC6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCNc1cc(Nc2ccc(S(=O)(=O)N3CCC(N4CC5C[C@H]4CO5)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C26H31F3N6O4S/c1-30-21-11-23(33-25-24(21)19(12-31-25)26(27,28)29)32-20-4-3-18(10-22(20)38-2)40(36,37)34-7-5-15(6-8-34)35-13-17-9-16(35)14-39-17/h3-4,10-12,15-17H,5-9,13-14H2,1-2H3,(H3,30,31,32,33)/t16-,17?/m0/s1
InChIKeyCFJKLPUEKQVLGC-BHWOMJMDSA-N
MW580.63 g/mol
LogP4.00
Rot. Bonds7

About 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 163482030) has the molecular formula C26H31F3N6O4S and a molecular weight of 580.63 g/mol. Its IUPAC name is 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
PubChem CID163482030
Molecular FormulaC26H31F3N6O4S
Molecular Weight580.63 g/mol
Exact Mass580.21
IUPAC Name6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCNc1cc(Nc2ccc(S(=O)(=O)N3CCC(N4CC5C[C@H]4CO5)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C26H31F3N6O4S/c1-30-21-11-23(33-25-24(21)19(12-31-25)26(27,28)29)32-20-4-3-18(10-22(20)38-2)40(36,37)34-7-5-15(6-8-34)35-13-17-9-16(35)14-39-17/h3-4,10-12,15-17H,5-9,13-14H2,1-2H3,(H3,30,31,32,33)/t16-,17?/m0/s1
InChIKeyCFJKLPUEKQVLGC-BHWOMJMDSA-N
XLogP4.00
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine with MolForge

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Related Compounds

4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 154648597
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
[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone
CID 163515667
3-chloro-6-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 154698212
[5-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 154648586
4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648752
6-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-4-N-propyl-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 154698198
6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 154997487
[7-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1,3-benzodioxol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154648554
[7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]methanone
CID 154649055
[5-methoxy-6-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 146290539
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165046264

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The IUPAC name of 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (CID 163482030) is 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.
What is the SMILES notation for 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The canonical SMILES for 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is CNc1cc(Nc2ccc(S(=O)(=O)N3CCC(N4CC5C[C@H]4CO5)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The InChIKey is CFJKLPUEKQVLGC-BHWOMJMDSA-N. The full InChI is InChI=1S/C26H31F3N6O4S/c1-30-21-11-23(33-25-24(21)19(12-31-25)26(27,28)29)32-20-4-3-18(10-22(20)38-2)40(36,37)34-7-5-15(6-8-34)35-13-17-9-16(35)14-39-17/h3-4,10-12,15-17H,5-9,13-14H2,1-2H3,(H3,30,31,32,33)/t16-,17?/m0/s1.
What are the key properties of 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 580.63 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-methoxy-4-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 163482030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).