1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one

C20H20F3N5O — CID 157444096

IUPAC1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one
SMILESO=C(CNc1cc(F)c(F)cc1F)C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20F3N5O/c21-15-7-17(23)18(8-16(15)22)25-9-13(29)6-12-2-1-5-28(10-12)20-14-3-4-24-19(14)26-11-27-20/h3-4,7-8,11-12,25H,1-2,5-6,9-10H2,(H,24,26,27)/t12-/m0/s1
InChIKeyBSABGMCCCCYVIP-LBPRGKRZSA-N
MW403.41 g/mol
LogP3.66
Rot. Bonds6

About 1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one

1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one (PubChem CID 157444096) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one
PubChem CID157444096
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one
SMILESO=C(CNc1cc(F)c(F)cc1F)C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20F3N5O/c21-15-7-17(23)18(8-16(15)22)25-9-13(29)6-12-2-1-5-28(10-12)20-14-3-4-24-19(14)26-11-27-20/h3-4,7-8,11-12,25H,1-2,5-6,9-10H2,(H,24,26,27)/t12-/m0/s1
InChIKeyBSABGMCCCCYVIP-LBPRGKRZSA-N
XLogP3.66
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160559795
1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158841038
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide
CID 159689059
1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159412102
1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160507503
1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158316127
1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162266423
2-(5-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001249
1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162027678
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001508
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one
CID 158638880

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one?
The IUPAC name of 1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one (CID 157444096) is 1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one.
What is the SMILES notation for 1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one?
The canonical SMILES for 1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one is O=C(CNc1cc(F)c(F)cc1F)C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one?
The InChIKey is BSABGMCCCCYVIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F3N5O/c21-15-7-17(23)18(8-16(15)22)25-9-13(29)6-12-2-1-5-28(10-12)20-14-3-4-24-19(14)26-11-27-20/h3-4,7-8,11-12,25H,1-2,5-6,9-10H2,(H,24,26,27)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one?
1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one has a molecular weight of 403.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one is sourced from PubChem (CID 157444096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).