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

C21H25ClF3N7O — CID 146290551

IUPAC6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCCNc1cc(Nc2cnn(C3CCN(C4COC4)CC3)c2Cl)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C21H25ClF3N7O/c1-2-26-15-7-17(30-20-18(15)14(8-27-20)21(23,24)25)29-16-9-28-32(19(16)22)12-3-5-31(6-4-12)13-10-33-11-13/h7-9,12-13H,2-6,10-11H2,1H3,(H3,26,27,29,30)
InChIKeyBWZXCYZDKJPFHT-UHFFFAOYSA-N
MW483.93 g/mol
LogP4.64
Rot. Bonds6

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

6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 146290551) has the molecular formula C21H25ClF3N7O and a molecular weight of 483.93 g/mol. Its IUPAC name is 6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

Compound Name6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
PubChem CID146290551
Molecular FormulaC21H25ClF3N7O
Molecular Weight483.93 g/mol
Exact Mass483.18
IUPAC Name6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCCNc1cc(Nc2cnn(C3CCN(C4COC4)CC3)c2Cl)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C21H25ClF3N7O/c1-2-26-15-7-17(30-20-18(15)14(8-27-20)21(23,24)25)29-16-9-28-32(19(16)22)12-3-5-31(6-4-12)13-10-33-11-13/h7-9,12-13H,2-6,10-11H2,1H3,(H3,26,27,29,30)
InChIKeyBWZXCYZDKJPFHT-UHFFFAOYSA-N
XLogP4.64
TPSA83.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
[5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154698309
[4-(dimethylamino)piperidin-1-yl]-[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]methanone
CID 154648651
1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 146289653
[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
[4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide
CID 151606067
6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-methoxy-2-methyl-3H-isoindol-1-one
CID 146289649
[7-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 163600398
6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-2-N,4-N-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-2,4,6-triamine
CID 146329839
N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288824
N-[5-chloro-1-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288717
[5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154648948

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The IUPAC name of 6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (CID 146290551) is 6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.
What is the SMILES notation for 6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The canonical SMILES for 6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is CCNc1cc(Nc2cnn(C3CCN(C4COC4)CC3)c2Cl)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The InChIKey is BWZXCYZDKJPFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N7O/c1-2-26-15-7-17(30-20-18(15)14(8-27-20)21(23,24)25)29-16-9-28-32(19(16)22)12-3-5-31(6-4-12)13-10-33-11-13/h7-9,12-13H,2-6,10-11H2,1H3,(H3,26,27,29,30).
What are the key properties of 6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 483.93 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 146290551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).