2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide

C18H26F3N7O — CID 123577809

IUPAC2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNNC(c1ncnc2[nH]ccc12)C1CCC(CNCC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C18H26F3N7O/c19-18(20,21)9-25-14(29)8-23-7-11-1-3-12(4-2-11)15(28-22)16-13-5-6-24-17(13)27-10-26-16/h5-6,10-12,15,23,28H,1-4,7-9,22H2,(H,25,29)(H,24,26,27)
InChIKeyUUCVZRLOIDGMHN-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.54
Rot. Bonds8

About 2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide

2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 123577809) has the molecular formula C18H26F3N7O and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID123577809
Molecular FormulaC18H26F3N7O
Molecular Weight413.45 g/mol
Exact Mass413.22
IUPAC Name2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNNC(c1ncnc2[nH]ccc12)C1CCC(CNCC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C18H26F3N7O/c19-18(20,21)9-25-14(29)8-23-7-11-1-3-12(4-2-11)15(28-22)16-13-5-6-24-17(13)27-10-26-16/h5-6,10-12,15,23,28H,1-4,7-9,22H2,(H,25,29)(H,24,26,27)
InChIKeyUUCVZRLOIDGMHN-UHFFFAOYSA-N
XLogP1.54
TPSA120.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxycyclohexyl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 106133433
4-[[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79532320
4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 163851016
carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten
CID 159553089
4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide
CID 122432366
2-(cyclopropylmethylamino)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 119712587
2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol
CID 123214301
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 124564664
2-[3-(cyclopropylmethoxy)propylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 103603891
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159412102
3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide
CID 144531667

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 123577809) is 2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide is NNC(c1ncnc2[nH]ccc12)C1CCC(CNCC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UUCVZRLOIDGMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N7O/c19-18(20,21)9-25-14(29)8-23-7-11-1-3-12(4-2-11)15(28-22)16-13-5-6-24-17(13)27-10-26-16/h5-6,10-12,15,23,28H,1-4,7-9,22H2,(H,25,29)(H,24,26,27).
What are the key properties of 2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 413.45 g/mol, XLogP of 1.54, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 123577809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).