CID 165040073

C54H64BBrF6N11O5 — CID 165040073

IUPAC—
SMILESC[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)nn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)C(c2ccncc2)C1.FC1(F)CCCCC1c1ccncc1.O=C[B]N1CCC(F)(F)C(c2ccncc2)C1
InChIInChI=1S/C21H25F2N5O2.C11H12BF2N2O.C11H14BrN3O2.C11H13F2N/c1-14(20(29)25-18-4-5-19(27-26-18)30-13-15-2-3-15)28-11-8-21(22,23)17(12-28)16-6-9-24-10-7-16;13-11(14)3-6-16(12-8-17)7-10(11)9-1-4-15-5-2-9;1-7(12)11(16)13-9-4-5-10(15-14-9)17-6-8-2-3-8;12-11(13)6-2-1-3-10(11)9-4-7-14-8-5-9/h4-7,9-10,14-15,17H,2-3,8,11-13H2,1H3,(H,25,26,29);1-2,4-5,8,10H,3,6-7H2;4-5,7-8H,2-3,6H2,1H3,(H,13,14,16);4-5,7-8,10H,1-3,6H2/t14-,17?;;7-;/m0.1./s1
InChIKeyNNVQUOCBDWLBGC-JNSSLFMOSA-N
MW1151.88 g/mol
LogP9.79
Rot. Bonds16

About CID 165040073

CID 165040073 (PubChem CID 165040073) has the molecular formula C54H64BBrF6N11O5 and a molecular weight of 1151.88 g/mol.

Molecular Properties

Compound NameCID 165040073
PubChem CID165040073
Molecular FormulaC54H64BBrF6N11O5
Molecular Weight1151.88 g/mol
Exact Mass1150.43
IUPAC Name—
SMILESC[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)nn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)C(c2ccncc2)C1.FC1(F)CCCCC1c1ccncc1.O=C[B]N1CCC(F)(F)C(c2ccncc2)C1
InChIInChI=1S/C21H25F2N5O2.C11H12BF2N2O.C11H14BrN3O2.C11H13F2N/c1-14(20(29)25-18-4-5-19(27-26-18)30-13-15-2-3-15)28-11-8-21(22,23)17(12-28)16-6-9-24-10-7-16;13-11(14)3-6-16(12-8-17)7-10(11)9-1-4-15-5-2-9;1-7(12)11(16)13-9-4-5-10(15-14-9)17-6-8-2-3-8;12-11(13)6-2-1-3-10(11)9-4-7-14-8-5-9/h4-7,9-10,14-15,17H,2-3,8,11-13H2,1H3,(H,25,26,29);1-2,4-5,8,10H,3,6-7H2;4-5,7-8H,2-3,6H2,1H3,(H,13,14,16);4-5,7-8,10H,1-3,6H2/t14-,17?;;7-;/m0.1./s1
InChIKeyNNVQUOCBDWLBGC-JNSSLFMOSA-N
XLogP9.79
TPSA190.44 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.88
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
CID 174231004
N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
CID 164734757
(2S)-2-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
CID 163237724
N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidin-1-yl]propanamide
CID 175468538
2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
CID 174231202
N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]propanamide
CID 174231181
N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[6-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-pyridin-3-yl]piperidin-1-yl]propanamide
CID 164734865
2-[(3R)-3-(5-amino-6-oxo-1H-pyrazin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
CID 174231161
(2S)-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[4,4-difluoro-3-[1-(2-methylsulfonylethyl)-6-oxo-3-pyridinyl]piperidin-1-yl]propanamide
CID 163238125
CID 163238022
CID 163238022
N-(6-cyclopentyloxypyridazin-3-yl)-2-[4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
CID 174230876
N-[5-(2,6-difluorophenoxy)pyrazin-2-yl]-2-[(3S)-4,4-difluoro-3-pyridin-4-ylpiperidin-1-yl]propanamide
CID 174231045

Frequently Asked Questions

What is the IUPAC name of CID 165040073?
The IUPAC name of CID 165040073 (CID 165040073) is not available.
What is the SMILES notation for CID 165040073?
The canonical SMILES for CID 165040073 is C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)nn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)C(c2ccncc2)C1.FC1(F)CCCCC1c1ccncc1.O=C[B]N1CCC(F)(F)C(c2ccncc2)C1.
What is the InChIKey of CID 165040073?
The InChIKey is NNVQUOCBDWLBGC-JNSSLFMOSA-N. The full InChI is InChI=1S/C21H25F2N5O2.C11H12BF2N2O.C11H14BrN3O2.C11H13F2N/c1-14(20(29)25-18-4-5-19(27-26-18)30-13-15-2-3-15)28-11-8-21(22,23)17(12-28)16-6-9-24-10-7-16;13-11(14)3-6-16(12-8-17)7-10(11)9-1-4-15-5-2-9;1-7(12)11(16)13-9-4-5-10(15-14-9)17-6-8-2-3-8;12-11(13)6-2-1-3-10(11)9-4-7-14-8-5-9/h4-7,9-10,14-15,17H,2-3,8,11-13H2,1H3,(H,25,26,29);1-2,4-5,8,10H,3,6-7H2;4-5,7-8H,2-3,6H2,1H3,(H,13,14,16);4-5,7-8,10H,1-3,6H2/t14-,17?;;7-;/m0.1./s1.
What are the key properties of CID 165040073?
CID 165040073 has a molecular weight of 1151.88 g/mol, XLogP of 9.79, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165040073 is sourced from PubChem (CID 165040073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).