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

C23H26ClF4N7O2 — CID 146290576

IUPACN-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESF[C@H]1CN(C2COC2)CC[C@@H]1n1ncc(Nc2cc(N3CCOCC3)c3c(C(F)(F)F)c[nH]c3n2)c1Cl
InChIInChI=1S/C23H26ClF4N7O2/c24-21-16(9-30-35(21)17-1-2-34(10-15(17)25)13-11-37-12-13)31-19-7-18(33-3-5-36-6-4-33)20-14(23(26,27)28)8-29-22(20)32-19/h7-9,13,15,17H,1-6,10-12H2,(H2,29,31,32)/t15-,17-/m0/s1
InChIKeyCXRTUZJQMJEHFK-RDJZCZTQSA-N
MW543.95 g/mol
LogP4.00
Rot. Bonds5

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

N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 146290576) has the molecular formula C23H26ClF4N7O2 and a molecular weight of 543.95 g/mol. Its IUPAC name is N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound NameN-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
PubChem CID146290576
Molecular FormulaC23H26ClF4N7O2
Molecular Weight543.95 g/mol
Exact Mass543.18
IUPAC NameN-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESF[C@H]1CN(C2COC2)CC[C@@H]1n1ncc(Nc2cc(N3CCOCC3)c3c(C(F)(F)F)c[nH]c3n2)c1Cl
InChIInChI=1S/C23H26ClF4N7O2/c24-21-16(9-30-35(21)17-1-2-34(10-15(17)25)13-11-37-12-13)31-19-7-18(33-3-5-36-6-4-33)20-14(23(26,27)28)8-29-22(20)32-19/h7-9,13,15,17H,1-6,10-12H2,(H2,29,31,32)/t15-,17-/m0/s1
InChIKeyCXRTUZJQMJEHFK-RDJZCZTQSA-N
XLogP4.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.95
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-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 N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 146290576) is N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine is F[C@H]1CN(C2COC2)CC[C@@H]1n1ncc(Nc2cc(N3CCOCC3)c3c(C(F)(F)F)c[nH]c3n2)c1Cl.
What is the InChIKey of N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is CXRTUZJQMJEHFK-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H26ClF4N7O2/c24-21-16(9-30-35(21)17-1-2-34(10-15(17)25)13-11-37-12-13)31-19-7-18(33-3-5-36-6-4-33)20-14(23(26,27)28)8-29-22(20)32-19/h7-9,13,15,17H,1-6,10-12H2,(H2,29,31,32)/t15-,17-/m0/s1.
What are the key properties of N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 543.95 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-morpholin-4-yl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 146290576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).