6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

C22H26ClF4N7O2 — CID 146290564

IUPAC6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCOCCNc1cc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C22H26ClF4N7O2/c1-35-5-3-28-15-6-18(32-21-19(15)13(7-29-21)22(25,26)27)31-16-8-30-34(20(16)23)17-2-4-33(9-14(17)24)12-10-36-11-12/h6-8,12,14,17H,2-5,9-11H2,1H3,(H3,28,29,31,32)/t14-,17-/m0/s1
InChIKeyQCJSRMGFDHRSCD-YOEHRIQHSA-N
MW531.94 g/mol
LogP4.22
Rot. Bonds8

About 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 146290564) has the molecular formula C22H26ClF4N7O2 and a molecular weight of 531.94 g/mol. Its IUPAC name is 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

Compound Name6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
PubChem CID146290564
Molecular FormulaC22H26ClF4N7O2
Molecular Weight531.94 g/mol
Exact Mass531.18
IUPAC Name6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCOCCNc1cc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C22H26ClF4N7O2/c1-35-5-3-28-15-6-18(32-21-19(15)13(7-29-21)22(25,26)27)31-16-8-30-34(20(16)23)17-2-4-33(9-14(17)24)12-10-36-11-12/h6-8,12,14,17H,2-5,9-11H2,1H3,(H3,28,29,31,32)/t14-,17-/m0/s1
InChIKeyQCJSRMGFDHRSCD-YOEHRIQHSA-N
XLogP4.22
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.94
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The IUPAC name of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (CID 146290564) is 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.
What is the SMILES notation for 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The canonical SMILES for 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is COCCNc1cc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The InChIKey is QCJSRMGFDHRSCD-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H26ClF4N7O2/c1-35-5-3-28-15-6-18(32-21-19(15)13(7-29-21)22(25,26)27)31-16-8-30-34(20(16)23)17-2-4-33(9-14(17)24)12-10-36-11-12/h6-8,12,14,17H,2-5,9-11H2,1H3,(H3,28,29,31,32)/t14-,17-/m0/s1.
What are the key properties of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 531.94 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 146290564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).