CID 162381045

C16H17F3N5O3Si — CID 162381045

IUPAC—
SMILESC#Cc1nn([C@@]2([Si])C[C@H](COC(F)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H17F3N5O3Si/c1-4-10-12(13(20)26)14(21-3)24(22-10)15(28)6-9(7-27-16(17,18)19)23(8-15)11(25)5-2/h1,5,9,21H,2,6-8H2,3H3,(H2,20,26)/t9-,15-/m1/s1
InChIKeyBHUXXJMEKUNXNW-RFAUZJTJSA-N
MW412.42 g/mol
LogP0.15
Rot. Bonds6

About CID 162381045

CID 162381045 (PubChem CID 162381045) has the molecular formula C16H17F3N5O3Si and a molecular weight of 412.42 g/mol.

Molecular Properties

Compound NameCID 162381045
PubChem CID162381045
Molecular FormulaC16H17F3N5O3Si
Molecular Weight412.42 g/mol
Exact Mass412.11
IUPAC Name—
SMILESC#Cc1nn([C@@]2([Si])C[C@H](COC(F)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H17F3N5O3Si/c1-4-10-12(13(20)26)14(21-3)24(22-10)15(28)6-9(7-27-16(17,18)19)23(8-15)11(25)5-2/h1,5,9,21H,2,6-8H2,3H3,(H2,20,26)/t9-,15-/m1/s1
InChIKeyBHUXXJMEKUNXNW-RFAUZJTJSA-N
XLogP0.15
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162380897
1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381047
3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381226
3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381411
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381629
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381702
CID 162381863
CID 162381863
1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381884
tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 164780250
3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380690
CID 162380704
CID 162380704
CID 162380746
CID 162380746

Frequently Asked Questions

What is the IUPAC name of CID 162381045?
The IUPAC name of CID 162381045 (CID 162381045) is not available.
What is the SMILES notation for CID 162381045?
The canonical SMILES for CID 162381045 is C#Cc1nn([C@@]2([Si])C[C@H](COC(F)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of CID 162381045?
The InChIKey is BHUXXJMEKUNXNW-RFAUZJTJSA-N. The full InChI is InChI=1S/C16H17F3N5O3Si/c1-4-10-12(13(20)26)14(21-3)24(22-10)15(28)6-9(7-27-16(17,18)19)23(8-15)11(25)5-2/h1,5,9,21H,2,6-8H2,3H3,(H2,20,26)/t9-,15-/m1/s1.
What are the key properties of CID 162381045?
CID 162381045 has a molecular weight of 412.42 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162381045 is sourced from PubChem (CID 162381045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).